Journal of Power Sources 343 (2017) 550e563

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Journal of Power Sources

journal homepage: www.elsevier.com/locate/jpowsour

Issues associated with modelling of proton exchange membrane fuel

cell by computational fluid dynamics
Tomasz Bednarek*, Georgios Tsotridis
European Commission, Joint Research Centre (JRC), Directorate for Energy, Transport and Climate, Westerduinweg 3, NL-1755 LE, Petten, The Netherlands

h i g h l i g h t s

Limitations of CFD modelling on PEM single channel fuel cell are discussed.

The voltage losses due to operating conditions and fuel cell components are investigated.

The effects of uncertain model parameters on results accuracy are examined.

a r t i c l e i n f o a b s t r a c t

Article history: The objective of the current study is to highlight possible limitations and difficulties associated with
Received 20 April 2016 Computational Fluid Dynamics in PEM single fuel cell modelling. It is shown that an appropriate
Received in revised form convergence methodology should be applied for steady-state solutions, due to inherent numerical in-
11 January 2017
stabilities. A single channel fuel cell model has been taken as numerical example. Results are evaluated
Accepted 13 January 2017
for quantitative as well qualitative points of view. The contribution to the polarization curve of the
Available online 29 January 2017
different fuel cell components such as bi-polar plates, gas diffusion layers, catalyst layers and membrane
was investigated via their effects on the overpotentials. Furthermore, the potential losses corresponding
Keywords:
Proton exchange membrane
to reaction kinetics, due to ohmic and mas transport limitations and the effect of the exchange current
Fuel cell density and open circuit voltage, were also investigated. It is highlighted that the lack of reliable and
Modelling robust input data is one of the issues for obtaining accurate results.
Computational fluid dynamics © 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/).

1. Introduction investigated the effects of water flooding, by using a mixture

Computational Fluid Dynamics (CFD) is commonly used for
Proton Exchange Membrane (PEM) fuel cell modelling by per-
forming numerical simulations instead of usually expensive and
time consuming experiments. Among the first research publica-
tions with respect to CFD modelling were by Springer et al. [1] and
Bernardi and Verbrugge [2] who developed one-dimensional,
steady-state and isothermal PEM fuel cell models. Later other re-
searchers have modified existing approaches or have developed
their own models such as Eikerling et al. [3] who investigated the
partial dehydration of the membrane, by considering electro-
osmotic drag and counterflow due to hydraulic pressure. Maggio
et al. [4] studied the water transport in the membrane and evalu-
ated the effective electro-chemical properties, Baschuk and Li [5,6]
* Corresponding author.
E-mail address: Tomasz.BEDNAREK@ec.europa.eu (T. Bednarek).
approach to solve the problems arising from discontinuities be-
tween gaseous and liquid phases. Rowe and Li [7] have developed a
non-isothermal PEM fuel cell model to investigate the water
management. It was found that temperature distribution is affected
by water phase change. Falca ~o et al. [8] has compared results of
one-dimensional model with three-dimensional simulations and
experiments.
In addition, a number of two dimensional CFD models for PEM
fuel cells were developed, among others by Kulikovsky [9,10] and
Nguyen and White [11] who investigated the heat balance in
catalyst and proposed boundary conditions for the heat transport,
Kulikovsky et al. [12,13] investigated the cathode compartment of
the PEM fuel cell by including active and dead reaction zones while
the convective transport of water through the membrane was
introduced by Yi and Nguyen [14]. Gurau et al. [15] presented a full
two-dimensional model of PEM fuel cell components, hence the
need to prescribe arbitrary or approximate boundary conditions at
the interfaces between the different fuel cell components was

http://dx.doi.org/10.1016/j.jpowsour.2017.01.059
0378-7753/© 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563
eliminated. Furthermore, a two-dimensional two-phase mixture
model was developed by Wang et al. [16] to classify current density
thresholds corresponding to the presence of liquid water, while He
et al. [17] used the two-phase approach to investigate the effects of
flow fields on the fuel cell performance. Two-phase PEM fuel cell
model was also investigated by Hsing and Futerko [18], Futerko and
Hsing [19], Bao and Bessler [20e22].
In addition, three-dimensional models were and are currently
being developed. One of the first three dimensional PEM fuel cell
model was presented by Um et al. [23] and Dutta et al. [24,25]. Um
and Wang [26] elucidating the interactions of mass transport and
electro-chemical kinetics. Jen at al [27]. developed an isothermal
PEM numerical model, while Ju et al. [28] developed a single-phase
non-isothermal model by taking into account, the entropic heat,
the Joule heating arising from the electrolyte ionic resistance and
the irreversible heat due to electrochemical reactions. Furthermore,
Berning et al. [29], Berning and Djilali [30,31] introduced a two-
phase and multicomponent PEM fuel cell model by including
cooling channels. The numerical model was further extended in
Berning et al. [32] to account the effects of vapour and liquid water
management in the anode side. Nguyen at al. [33], using the model
of [30,31], implemented a voltage-to-current (VTC) algorithm that
solves for the potential fields and allows for the computation of the
local activation overpotential. Furthermore, Sivertsen and Djilali
[34] have developed a non-isothermal code using parallel compu-
tations, applicable to investigate large models. Three-dimensional
investigation of the gas flow fields on fuel cell performance was
also performed, by Sreenivasulu et al. [35] and Li et al. [36]. An
analytical approach in fuel cell performance modelling is pre-
sented, by Haji [37] and Das et al. [38], while Mauritz and Moore
[39] were focused on the issues associated with Nafion membranes.
A comparison and overview of various numerical models of PEM
fuel cell are provided by Wang [40] and Promislow and Wetton [41].
Recent advances of PEM fuel cell modelling using CFD are sum-
marised in state-of-the-art reviews such as Siegel [42], Djilali [43],
Weber et al. [44], Weber and Newman [45] Jiao and Li [46], Wang
[40], Wang et al. [47], Meng and Ruan [48], Secanell et al. [49], Perez
et al. [50].
In most of PEM fuel cell models the mass transport in gas
channels, and GDL (Gas Diffusion Layer) is based on the Navier-
Stokes equations [51]. The mass transport in porous media GDL,
MPL (Micro-Porous Layer) and CL (Catalyst Layer) is modelled ac-
cording to the homogenous Darcy approximation [43,44,52,53].
Conservation of species is studied by using the Maxwell-Stefan
equations and is presented in the handbook [51] and in papers by
Weber and Newman [54,55], Kerkhof [56], Pant et al. [57]. The
electric charge transport theory is given in the handbook by
Newman and Thomas-Alyea [58].
The electric charge and mass transport of the membrane are one
of the most important phenomena, responsible for the fuel cell
reactions. The physical phenomena of the membrane are presented
by Mauritz and Moore [39] while the numerical simulations at
molecular scale are presented by Ghelichi et al. [59]. The numerical
model of the membrane is a subject of many publications. Water
sorption and desorption are investigated by Ge et al. [60], Majsztrik
et al. [61], Morris and Sun [62], Kusoglu and Weber [63], Kusoglu
et al. [64]. The water transport through the membrane and the
transport coefficients were calculated, by Hallinan et al. [65,66],
Morris and Sun [62], Rivin et al. [67], Ye and LiVan [68], Zawod-
zinski et al. [69], Zhao et al. [70]. The water balance through the
membrane and appropriate numerical models were a topic of
several papers, such as by. Eikerling et al. [71,72], Berning and Djilali
[30], Berning et al. [29,32], Dutta et al. [24,25], Wu et al. [73] and
Berg et al. [74].
The electrochemical kinetics theory is provided in many
551
handbooks, i.e. by Newman and Thomas-Alyea [58], Vetter [75] and
others. The relation between reference potential and exchange
current densities of the catalyst was evaluated by Bird et al. [51],
Mazumder and Cole [76]. Hydrogen Oxidation Reaction (HOR) is a
subject of a number of papers, by Vogel et al. [77], Neyerlin et al.
[78] and the dual path-way HOR is presented by Wang et al. [79].
Oxygen Reduction Reaction (ORR) is investigated by Parthasarathy
et al. [80], Uribe et al. [81], while ORR parameters are given by
Neyerlin et al. [82,83]. The double-trap ORR kinetics were intro-
duced by Wang et al. [84] and were used in a number of publica-
tions, such as by Weber and Newman [85,86], Subramanian et al.
[87], Moore et al. [88,89].
The heat transfer is accounted as a self-consistent phenomenon
without special boundary conditions. Its effect on water balance
and thermal conductivity of PEM fuel cell components is investi-
gated by Mazumder and Cole [90], Burheim et al. [91,92].
One of the most challenging issues in PEM fuel cell modelling is
the multiphase mass transport, accounting of the evaporation/
condensation of water. The principles of two-phase mass transport
on porous media was investigated by the multiphase mixture
models presented by Wang and Cheng [93,94]. Shah et al. [95]
studied the effects of liquid water presence on the fuel cell opera-
tion using one-dimensional fuel cell model. Mazumder and Cole
[90] introduced a two-phase homogenous mixture approach for
PEM fuel cells. The mixture approach was used by Dawes et al. [96]
who investigated the effects of water flooding on the performance
of PEM fuel cell. Macroscopic modelling of liquid water transport
was presented by Jiao and Li [46], Nam and Kaviany [97]. Ding et al.
[98] and Le and Zhou [99] used the Volume-of-Fluid (VOF)
approach to investigate the liquid water movement in a various
flow patterns.
Ziogou et al. [100], Schmittinger and Vahidi [101], Ju et al. [102],
Iranzo et al. [103,104], Kim and Lee [105], Santarelli and Torchio
[106] presented validation of fuel cell modelling results by
comparing them with experiments performed while Barelli et al.
[107], Jang et al. [108], Latha et al. [109], Yuan et al. [110] investi-
gated fuel cell performance at various operating conditions. The
effect of humidification of the reactant gases is investigated, among
other, by Zhang et al. [111], Jeon et al. [112], Shikha Bhatt et al. [113],
Jang et al. [108,114].
Improved PEM fuel cells modelling require accurate input data
of the effective transport properties of GDL, MPL and CL. Experi-
mental measurements of the effective diffusivity of GDL were
performed by Unsworth et al. [115], Hwang and Weber [116],
Martinez et al. [117]. Numerical calculation of effective transport
parameters were performed on GDL samples taken from compu-
tational tomography experiments, by. Bosomoiu et al. [118], Rosen
et al. [119] as well as by artificially generated GDL-like fibre struc-
tures, by Zamel and Li [120], Zamel et al. [121e124], Becker et al.
[125,126], Schulz et al. [127]. The effects of diffusion on the voltage
losses were studied by Greszler et al. [128].
The effects of liquid water on diffusion were investigated, by
Martinez et al. [117], Bosomoiu et al. [118], Owejan et al. [129],
whereas the dependence of gas permeability of porous media as a
function of liquid water saturation was investigated by Bosomoiu
et al. [118], Rosen et al. [119], Ramos-Alvarado et al. [130].
The current paper highlights possible bottlenecks for predicting
the performance of single PEM fuel cell models by using CFD due to
the limitations of the various physical models used in the simula-
tions. All operational and initial conditions with the required
boundary conditions and the appropriate physical input values are
presented, thereby providing to the reader the necessary infor-
mation for reproducing the presented results. The paper also ex-
amines the convergence of the numerical model and presents a
methodology of obtaining converged results. The results are
552 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563
examined from quantitative as well qualitative points of view. It is
evident from the analysis that lack of reliable and robust input data
of the various material properties is one of the bottlenecks for
obtaining accurate results. It is also shown that two physical pa-
rameters, namely the open circuit voltage and the reference ex-
change current density, play an important role in the evaluation of
the polarization curve. The version of the fluid dynamic model
employed in the current study, requires that the values of both
open circuit voltage and reference exchange current density are
provided as input parameters. In common practice, the open circuit
voltage is normally evaluated from experiments however the ex-
change current density cannot be directly measured. Once the open
circuit voltage and the reference exchange current density are
established for a particular type of Membrane Electrode Assemblies
(MEA), the software could provide a suggestion of the performance
of the MEA at different operating conditions.
2. Numerical PEM fuel cell model
The governing equations of the PEM fuel cell model applied in
the current study are presented in Supplementary Information
document available together with on-line version of the paper.
In an effort of simplifying the numerical calculations the “single
serpentine cell” is approximated by a “single straight channel” of
equivalent channel length as that of the “single serpentine cell”
shown in Fig. 1.
The cross-section area of the anode and cathode flow channels is
1.5 mm2 e channel width 1 mm and the height of the channel
is1.5 mm. The width of the bi-polar plate ribs is also 1 mm. Due to
symmetry the two ribs on both gas channel sides are 0.5 mm wide.
The length of the gas channels is 1250 mm, which corresponds to
the total length of the gas channels in a serpentine configuration,
hence representing 25 cm2 active area.
The gas diffusion layers on cathode and anode sides are the
same, of 300 mm thickness e according to SGL®GDL34BC data
sheets [141]. The catalyst layers and the micro-porous layers are
20 mm thickness on both sides. The membrane is assumed to be
20 mm in thickness.
The goal of the simulation is to get the polarization curve of the
single fuel cell at steady-state conditions.
2.1. Model assumptions
The following working assumptions have been incorporated:

The flow of reactant gases (air and hydrogen) within the fuel cell
is counter-flow. Such a configuration is often used in practice
because it encompasses a more uniform temperature and spe-
cies concentration distribution than the co-flow configuration.

Due to relatively low pressures of both supplied gasses, oxidant
(air) and fuel (hydrogen), the non-linear equation of state was
not considered, hence the assumption of an ideal gas is valid,
implying that the diffusion of gas species follows the Maxwell-
Stefan equations for ideal gas mixtures [131].

Gas Diffusion Layer and Catalyst Layers are modelled as isotropic
and homogeneous media, hence mass transport within GDL and
CL follows the Darcy approximation with isotropic effective
transport coefficients [52,53].

The homogeneous two-phase mixture model is taken into
consideration. The liquid water saturation is accounted by a
scalar parameter and affects the viscosity and density of gas-
liquid mixture as well the effective transport properties. It was
further considered that the water phase change evaporation/
condensation) occurs only in the porous layers GDL and CL
respectively.

The open circuit voltage VOCV is assumed as an input parameter
because the potential loss between the theoretical reversible
potential of the cell Erev and the open circuit voltage VOCV cannot
be evaluated with the current numerical model. This admitably
is a limitation of most CFD modelling efforts currently
employed.

The electrical boundary conditions at the anode and cathode bi-
polar plate terminals are expressed as current density as a
function of the MEA active area.
2.2. Physical properties and operating conditions
The physical constants used in the computations are listed in
Table 1, whereas the operation conditions are taken from the JRC
Science to Policy Report, EU Harmonised Test Protocols for PEMFC
MEA Testing in Single Cell Configuration for Automotive Applica-
tions [142] and are presented in Table 2.
The simulation of fuel cell operation, at current density of 0.2
Acm2 and higher, follows the stoichiometry regime, i.e. the
amount of supplied oxidant (air) and fuel (hydrogen) is directly
proportional to the applied current density. The inlet mass flow
rates of the supplied gasses are calculated according to the formula
Mx JAlx
Qx ¼ (1)
zx Ffx
where subscript x corresponds to hydrogen or air. Mx is the molar
mass, J is the applied current density, A is the active area of the
catalyst layer (in the current study 25 cm2), zx is the coefficient
corresponding to the number of atoms taking part in fuel cell re-
action, F is the Faraday constant, lx is the volumetric content of
hydrogen or oxygen in the supplied gases and fx is a mole fraction x
specie. The corresponding values of the parameters in formula (1)
are given in Table 3.
For low current densities, of up to 0.2 Acm2, the flow rates of
the supplied gasses do not follow the stoichiometry regime and are
assumed to be equal to the minimum flow rates corresponding to
the current density of 0.2 Acm2.
The composition of inlet gases (mole fractions of gas species) is
defined for nominal operating fuel cell temperature. The 30% RH air,
the oxidant gas, is composed as follows [mole fractions]:
C[O2] ¼ 0.197, C [H2O] ¼ 0.061 and C [N2] ¼ 0.742, while the fuel
(RH 50%) is composed of C [H2] ¼ 0.906 and C [H2O] ¼ 0.094 [mole
fractions]. To avoid H2O condensation in the region close to gas
inlets, it is assumed that inlet gases temperature is 5 K higher than
nominal cell operating temperature.
3. Results
All simulations presented in this study are performed by using
the Fluent Fuel Cell and Electrolysis Module [143].
3.1. Calculation scheme and numerical convergence
As presented in Supplementary Information, the numerical fuel
cell model is constituted by a set of sub-domains connected by
appropriate internal boundary conditions and it should be ensured
that all relevant equations have been converged to the correct
results.
The current study uses the Butler-Volmer (BeV) reaction ki-
netics model [12,23], details are provided in Supplementary
Information. The applied BeV model, assumes that the flow of
electrons is the main driving force of the electro-chemical reaction
(equations (25) and (26) in Supplementary Information), hence
 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563 553

Table 2
Operating Conditions.

Parameter Operating conditions

Symbol Unit Setting

Nominal cell operating temperature Tcell K 353

ANODE Fuel gas inlet temperature Tfuel,in K 358

Fuel gas inlet humidity RH RH fuel,in % 50
Fuel gas pressure (absolute) Pfuel,in kPa 250
Fuel inlet stoichiometry lH2 e 1.3

CATHODE Oxidant gas inlet temperature Tair,in 358

Oxidant gas inlet humidity RH Ox,in % 30
Oxidant pressure (absolute) POx,in kPa 230
Oxidant inlet stoichiometry lOx e 1.5

Minimum current density for stoichiometry Jmin A cm2 0.2

operation

Table 3
Properties of reactant gases for calculation of the inlet mass flow rates.

Air Hydrogen

Mx [kg mol1] 28.2e-3 3.5e-3

z 4 2
f [%] 19.7 90.6

Fig. 1. Domain of computations.

there is no possibility to accurately simulate the open circuit con-
ditions. For this reason a very small current density is required to
perform the simulation at those “close to open circuit” conditions.
In the current study the open circuit conditions are simulated by
the minimum current density of 1.0e-3Acm2, which is subse-
quently increased in consecutive current density steps (namely:
0.05, 0.1, 0.2, 0.4 …., 1.6 Acm-2) to obtain the polarization curve. The
simulation on each current density step is continued until the
steady state solution is reached. To obtain a steady state solution on
each current density step the following methodology was applied.

Convergence criteria are defined as follows: all physical vari-
ables need to be stable and tend asymptotically to a constant
value. Furthermore all residual values corresponding to the
physical quantities must to be less than the assumed accuracy of
1.0e-4.

Initially, the flow field is calculated by switching off the elec-
trochemical part of the software, hence providing the flow
distribution of hydrogen and air within the anode and cathode
compartments respectively. Subsequently, when stable condi-
tions are reached, the complete set of momentum, energy and
electrochemistry equations are solved.

Since the time scales of the electrochemical reactions are
considerably shorter than those of the flow field within the
channels of the fuel cell, initial time step of 1.0e-9 [s] is applied
to ensuring appropriate convergence. As soon as the steady state
of the electro-chemical reactions is obtained, the time step is

Table 1
The PEM model parameters.

Parameter BPP GDL CL Membrane Unit

Material parameters
Specific heat 708 708 708 2000 J kg1K1
Thermal conductivity 10.0 0.83 1.7 0.2 W m1K1
Electrical conductivity 1.0e5 184 5.0e3 e Ohm1m1
Equivalent weight e e e 1100
Density (dry and non-porous) 2100 2100 2100 e kg m3
Structural parameters
Thickness e 300 20 20 mm
Porosity e 70 38 e %
Catalyst loading (ECSA) Anode e e 0.2 (1.7e7) e mg cm2 (m2 m3)
Cathode 0.4 (3.0e7)
Viscous resistance e 1.484e13 5.0e14 e m2
Contact angle 112 112 112 e degrees
Electrochemical parameters
Open circuit voltage VOCV 0.96 V
Exchange current density Anode 1.0e9 Am3
Cathode 1.0e4
Reference specie concentration O2 15.5 mole m3
H2 77.5
Concentration exponent Anode 0.5
Cathode 1
Exchange coefficient Anode 1
Cathode 1
554 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563

Fig. 2. Methodology to obtaining a steady-state solution, a) scaled residuals of electric charge; b) plot of current density convergence starting form initial “zero” variable field; c)
convergence plot of current density with a different initial field corresponding to steady-state solution at 1.0 A cm2.

gradually increased to the value of 1.0e-5 [s], which is sufficient
for simulating the mass transport within the fuel cell.
The stability of the simulations is ensured by using the under-
relaxation scheme, for the momentum, temperature, conservation
of species and electric potential. It should be however pointed out,
that small values of under-relaxation parameters (smaller than 1.0)
could significantly increase the number of iterations required to
obtain converged results. It is therefore suggested for obtaining
both stability of residuals and actual values of the physical
properties to start the calculations by using small values of under-
relaxation parameters, and once stability has been achieved to
gradually increase them until 1.0. However, it should be mentioned
that small values of under-relaxation parameters could possibly
lead to wrong conclusions of convergence.
As an example of a typical convergence strategy Fig. 2 is pre-
sented. For demonstrating the convergence of the results the cur-
rent density was chosen as one of the most important and
influential parameter, since the performance of the fuel cell is
evaluated based on the current density, although the convergence
 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563
Fig. 3. Velocity profiles along the gas channels at current density 0.8 A cm2, a) reference stoichiometry, namely lanode ¼ 1.3, lcathode ¼ 1.5 and b) high stoichiometry, namely
lanode ¼ lcathode ¼ 2.0.
of the rest of the parameters should be ensured as well. From Fig. 2a
it is shown that by using a relaxation factor u ¼ 0.8 the initial re-
sidual and the corresponding value of the current density (Fig. 2b)
are fluctuating, see Region 1, clearly demonstrating that a lower
relaxation factor is probably needed. To this effect, the relaxation
factor was changed from u ¼ 0.8 to u ¼ 0.77 resulting in a decrease
of residual values from 1.0e-03 (point A1) to 1.0e-07 (point A2) after
approximately 7000 iterations, Region 2. It is also observed that
although the residuals were decreased, implying that a converged
solution was probably achieved, a closer look however, on the
actual current density value shows that there is a small increase to
the value of the current density, from 0.845 Acm2 (point B1) to
0.852 Acm2 (B2) after approximately 8000 iterations. For this
reason, and to accelerate convergence, a higher value of relaxation
factor namely u ¼ 0.85 was used (see Region 3), which resulted in a
slightly improved convergence rate, namely the current density
increases form 0.852 Acm2 (point B2) to 0.871 Acm2 (point B3)
after nearly 10000 iterations. From these values, one could easily
draw the wrong conclusion that the solution has been converged.
However an even closer look on the results demonstrates that the
value of current density is monotonously rising. In an effort to
further accelerate convergence to the correct values, the relaxation
parameter u was increased to u ¼ 1.0 (see Region 4). This signifi-
cant increase in the value of u introduced a perturbation to the
current density, see point B4, which however resulted in an
asymptotic convergence to the final value of 1.02 Acm2 see point
B5. Furthermore, and in an effort to further consolidate the results,
the whole calculation was repeated with a different initial field of
all variables and the results converged to the same values of the
current density, see Fig. 2c, hence confirming that the value of the
current density was the correct result.
3.2. Velocity, pressure and temperature fields
The axial velocity distribution corresponding to a current den-
sity of 0.8Acm2 at reference (lanode ¼ 1.3, lcathode ¼ 1.5) and high
stoichiometry (lanode ¼ lcathode ¼ 2.0) conditions is presented in
Fig. 3 at different cross-section positions along the z-axis of the fuel
cell channel (air velocity distribution in the cathode and hydrogen
velocity distribution in the anode compartment). Percentage values
correspond to the fractions of the total length of the channel. It is
observed at the cathode channel, that since the main element of the
air is nitrogen (74% of the total air volume) which does not react
555
within the fuel cell, the velocity distribution at the cathode channel
is relatively constant along the z-axis. Such a suggestion is valid for
both cases, namely reference and high stoichiometry (Fig. 3a and b).
At the anode channel, since the consumed hydrogen is not
replaced by other species, the hydrogen velocity decreases along
the channel axis (Fig. 3). At the reference stoichiometry (l ¼ 1.3),
most of the supplied hydrogen is consumed by the fuel cell re-
actions, hence at the anode channel the outlet velocity is consid-
erably smaller than the inlet velocity. At higher stoichiometry
l ¼ 2.0 (Fig. 3b) more hydrogen is supplied while the same amount
of hydrogen is consumed (since the current density, namely
0.8 A cm2, is the same in both cases). For the case of high stoi-
chiometry the anode outlet velocity is considerably higher than in
the case of the lower stoichiometry l ¼ 1.3. The difference between
the inlet and outlet hydrogen velocities is similar in both cases,
namely at reference and high stoichiometry (Fig. 3) leading to the
conclusion that the anode gas velocity directly depends on the
applied current density and hydrogen stoichiometry factor.
The velocity profile in anode and cathode gas channels is very
close to the fully developed parabolic distribution, see Fig. 3. Due to
the coupling with the porous gas diffusion layer, the boundary
condition between the gas diffusion layer and gas channel does not
correspond to the no-slip condition, however the difference be-
tween theoretical (parabolic) velocity profile and that obtained
numerically is relatively low e about 3%.
It should to be noticed that, due to the homogenous mixture
two-phase assumption, the axial gas velocity profiles remains al-
ways parabolic, despite the presence of liquid water, see Fig. 5.
Therefore, the liquid water within the gas channel has a minor
effect on the flow rate of the gas species, clearly demonstrating the
limitations of the homogenous two-phase approach.
Similar conclusions were drawn by Ding et al. [98], Le and Zhou
[99], Iranzo et al. [103] based on neutron imaging investigations of
liquid water accumulated in PEM fuel cell. It was concluded that the
liquid water distribution obtained by numerical simulation using
the mixture approach was not confirmed by experimental results.
The current study assumes that the liquid water has the same ve-
locity as that of air in the cathode and hydrogen in the anode
therefore all effects of liquid water in the gas channels are
neglected.
To ensure that the flow in the gas channels is laminar and the
applied flow model is correct, the Reynolds number (inertia force
divided by viscous force) defined as
556 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563

increases with increasing current density and takes values of (for

rvl
Re ¼
m 0.2, 0.8 and 1.2 Acm-2 respectively.
is examined, where: r and m are gas density and dynamic viscosity
respectively, l is hydraulic diameter of the channel and v is an axial
velocity. At 80OC and 230 kPa operating temperature and pressure
respectively the density and the corresponding density and vis-
cosity are r ¼ 2.2287 [kg m3] and m ¼ 2.302e-5 [Pa s]. The Reynolds
number takes the maximum value in cathode gas channel equal to
452.5. Since the Reynolds number is lower than 1000 the flow in
gas channels is laminar.
Since the simulations are performed in the stoichiometry
regime, higher current density implies higher inlet mass flow ratio
(and inlet velocity) for the supplied gasses. Therefore the pressure
drop increases with increasing current density. In all cases, namely
for current densities form 0.2 up to 1.6 A cm2, the pressure decay is
nearly linear along the anode as well cathode channels. Since the
simulations are performed in the stoichiometry regime, higher
current density implies higher inlet mass flow ratio (hence inlet
velocity) for the supplied gasses. Therefore the pressure drop
cathode gas channel): 0.45, 1.5 and 2.32 kPa for current densities
(2)
The maximum temperature of anode and cathode GDL depends
on the current density and takes values of 353.6 K, 254.7 and
355.4 K at current density 0.2, 0.8 and 1.2 A cm-2 respectively. The
temperature of the GDL is influenced by the temperature of the
inlet gasses and then increases due to the exothermic electro-
chemical reaction (HOR on anode and ORR on cathode sides
respectively). The cathode GDL is slightly warmer since ORR reac-
tion produces more heat than HOR [38,138,139,144]. However,
except at the inlet, the temperature distribution along the single
channel is uniform and does not change more than 0.4 K in case of
current density 1.2 A cm2
3.3. Distribution of species and liquid water
The mole fractions and flow rates of O2, H2 and H2O vapour
along the fuel cell channels are presented, at the cathode and anode
sides in Fig. 4a and b respectively. It is noticed, that in the cathode

Fig. 4. Mole rates and fractions of the species (hydrogen, oxygen and water vapour) along the cathode (a) and anode (b) channels. Fields of oxygen and hydrogen mole fractions
correspond to consecutive cross-sections along the cell, namely: 25%, 50% and 75% of the total cell length.
 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563
compartment the O2 molar fraction, as well as the O2 mole flow
rate, decreases from the inlet to the outlet. Therefore due to
decreasing O2 concentration, the O2 consumption rate decreases
also. Such a non-linear O2 mole fraction behaviour is confirmed by
the water vapour concentration at the gas diffusion layer surface,
see Fig. 4a. The highest H2O vapour production rate is located close
to the air inlet (see molar fraction of H2O on the gas diffusion layer
surface in Fig. 4a) which corresponds to the highest O2 utilization.
The H2O vapour mole fraction on the cathode gas diffusion layer
surface increases along the channel. This increase is directly pro-
portional to O2 consumption (see mole fraction of O2, Fig. 4a). In the
region close to the air outlet (~1.2 m) the mole fraction of H2O
vapour on GDL layer decreases while the vapour fraction in the
channel centre still rises. Such behaviour could be explained by
decrease of O2 concentration, hence less water is produced.
The mole fraction of hydrogen on the GDL surface is very close to
its value in the centre line of the anode gas channel (Fig. 4b). Small
hydrogen molecules diffuse easily hence the H2 distribution is
uniform [131].
The H2 concentration in the anode channel shows that the mole
fraction of H2 decreases slightly close to the inlet (at position
1.25 m) from 0.9 to ~0.8. Such decrease of H2 mole fraction corre-
sponds to H2 utilization, whereas simultaneously the H2O vapour
mole fraction increases and reaches the value of ~0.19 which cor-
responds to full humidification of anode gas e maximum mole
fraction of water vapour in hydrogen at operating conditions
(Table 2) is equal 0.189 [145]. Therefore a rather constant H2 mole
fraction is maintained until the end of the channel. Constant mole
fraction of H2 does not imply that the H2 is not consumed. On the
contrary as it is shown on the left hand side of Fig. 4b, due to the
continuously decreasing axial velocity of hydrogen gas (Fig. 3a), the
mole flow rate of H2 in the channel decreases monotonically.
Fig. 4 presents the mole fractions fields of oxygen and hydrogen
in consecutive channel cross-sections, namely 25%, 50% and 75% of
the total length. It is shown that the distribution of hydrogen is
more uniform than the distribution of oxygen. Hydrogen diffuses
faster while the concentration of oxygen is significantly lower at the
Fig. 5. Average values of cathode GDL liquid water saturation (blue) and water content (red) in the membrane at various current densities. The distribution of water saturation and
water content in the membrane correspond to different current densities, namely: 0.2, 0.8 and 1.2 A cm2. (For interpretation of the references to colour in this figure legend, the
reader is referred to the web version of this article.)
557
GDL surface than at the middle of the channel. This implies that the
diffusion limitations correspond mainly to the cathode side of the
fuel cell and to the slower diffusion of oxygen molecules. It is also
shown that the oxygen concentration in the GDL under the rib is
significantly lower than under the channel. As it is shown in
Ref. [118], the GDL under the rib is less porous and less diffusive
than the GDL under the channel, since the ribs affect considerably
the distribution of oxygen molecules inside the GDL.
The investigation of liquid water distribution is limited to the
cathode side of the fuel cell only. The numerical model used in the
current study does not allow considering liquid water on anode
side.
The comparison of liquid water distributions along the cathode
GDL and CL for various current densities is presented in Fig. 5. As
expected more liquid water is accumulated under the rib area as
compared with under the channel, however this difference reduces
with increasing saturation. It is noticed that the highest volume
fraction of liquid water occurs at current density range from 0.6 to
0.8 A cm2, Fig. 5. At low current densities (up to 0.6 A cm2) the
hydrophobicity (contact angle 112O, Table 1) is sufficient to drain
the produced liquid water. In the range between 0.6 and 0.8 A cm2
liquid water saturation takes its maximum. At values above the
current density of 0.8 A cm2 the gas flow in cathode channel is
sufficient strong to enhance the liquid water removal form the GDL,
hence the average liquid water saturation decreases, Fig. 5.
Regardless the liquid water saturation, the membrane is well
humidified even at low current densities. The distribution of
membrane water content (at current density 0.2, 0.8 and 1.2
Acm2) and dependence of average membrane water content on
the current density are presented in Fig. 5. At low current densities
the distribution of water content is more uniform compared to high
current densities (i.e. 1.2 A cm2). In case of current density
0.8 A cm2 and higher, membrane under the rib is more humidified
that under the land area. However, the plot in Fig. 5 shows that
average water content in the membrane does not change signifi-
cantly with current density.
558 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563
Fig. 6. Average current density and average potential profiles along the fuel cell length. The distribution of potential (at current density 0.8 Acm2) corresponds to consecutive
cross-sections along the cell, namely: 10%, 25%, 50%, 75% and 90% of the total cell length while the current distribution corresponds to middle cross-section of the cell. Black arrows
denote flow of electrons.
3.4. Current and voltage distribution
The average current density and voltage distributions along the
fuel cell are presented in Fig. 6 for current densities of 0.2, 0.8 and
1.2 Acm-2. For all cases the highest current density and potential
are observed at the air inlet and hydrogen outlet, while the lowest
values are observed at the air outlet and hydrogen inlet. For low
current density, namely 0.2 Acm-2, the distribution of current
density and potential is more uniform than in case of high current
density 1.2Acm-2.
The current density and potential distributions directly corre-
spond to the oxygen concentration distribution in the cathode gas
channel (see Fig. 4, where the O2 mole fraction distribution is
presented at current density of 1.2Acm2). The highest O2 con-
centration the cathode gas reaches its maximum at the air inlet
(mole fraction 0.178 corresponds to the air inlet boundary condi-
tion), whereas, due to consumption of O2 at the cathode CL the
concentration of oxygen decreases, as demonstrated in Fig. 4. The
decreasing O2 concentration decreases the diffusion rate of O2
through the gas diffusion layer, therefore less current due to the
electro-chemical reaction is produced.
The effect of hydrogen consumption on the potential distribu-
tion along the fuel cell (Fig. 6) is negligible. As it is shown in Fig. 4b
despite of hydrogen consumption, the hydrogen concentration is
relatively high and almost constant along the anode gas channel,
therefore there is no local lack of reactant fuel in the anode CL.
Comparison between Figs. 4 and 6 leads to the conclusion that
the electrochemical reaction rate directly depends on the O2 mole
fraction. Therefore the delivery of O2 to the cathode CL has a direct
effect on the PEM fuel cell performance.
The distribution of the current density at cross-section of the
cell is presented in Fig. 6. The electric current flows from the CL,
through the BPP ribs to the electric terminals on both anode and
cathode sides. It is shown that the highest potential is located under
the channel area. However, the current produced under the chan-
nel area flows to the BPP ribs mainly via the less porous but higher
conductive CL (see Table 1). Due to the relatively low CL thickness
(as compared to the GDL) the highest electric current is located at
the catalyst layer, hence producing more heat which could affect
the membrane performance.
3.5. Overpotential
The polarization curve is calculated based on the analysis pre-
sented in Supplementary Information and the overpotentials are
presented in Fig. 7. The obtained activation overpotential is equal to
hreact ¼ e0.017 and corresponds to the theoretical value
hTafel ¼ e0.01521 (equation (37) in Supplementary Information).
The Tafel slope predicts the theoretical performance of the
catalyst for a set of operating conditions, hence considers the
catalyst activation losses. All other potential losses corresponding
to electrical resistance and insufficient delivery of species are
neglected. Since the HOR losses are at least one order of magnitude
smaller than the ORR losses [38,138,139,144], the current study
does not distinguish the individual anode and cathode contribu-
tions to the activation losses hreact.
In the catalyst, the temperature has an adverse effect on the
reaction kinetics overpotential hreact. According to equation (37)
given in Supplementary Information, increasing temperature in-
creases the reaction kinetic losses [140]. However, the adverse
 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563
Fig. 7. The contribution of overpotentials to the polarization curve. Equations are provided in Supplementary Information.
temperature effect on the hreact overpotential is partially compen-
sated by favourable temperature effects on the diffusivity of reac-
tant species [131], hence improving the total fuel cell performance.
Fig. 7 shows the ohmic losses with respect to the current den-
sity. The first inflection point of the polarization curve determines
the current density above which the hreact overpotential does not
significantly increase, hence the ohmic losses hU are starting to
dominate. In the current study, the first inflection point appears at
0.2 Acm2, Fig. 7. The total ohmic overpotential hU, which is the sum
of the losses due to electrical resistivity of the fuel cell components:
i.e bi-polar plate, gas diffusion and catalyst layers as well as
membrane (in case of the membrane the protonic resistivity is
considered). However, the resistivity of BPP is negligible as
compared to GDL, CL and membrane. The slope of the ohmic losses
shows the optimum theoretical performance of the MEA arrange-
ment, assuming that there are no effects of the produced water and
delivery of reactants.
The ohmic overpotential is expressed as
hU ¼ hanode
U þ hcathode
U þ hmem
U (3)
The first two terms correspond to the electrical resistivity of the
anode and cathode GDLs and CLs (hanode
U and hcathode
U ), whereas the
last term refers to the protonic resistivity of the membrane
hmem
U (the effect on the thickness of the membrane). The value of
hanode
U is taken from the simulation results as the potential differ-
ence between the anode CL and the anode BPP terminal (hcathodeU is
obtained accordingly). The potential loss due to the ionic mem-
brane conductivity is expressed as the protonic potential difference
between the anode and cathode sides of the membrane. Fig. 7
shows the total ohmic overpotential (slope equal to 0.198) and
the contribution of the protonic resistivity of the membrane (slope
equal to 0.055). The contribution of the membrane protonic
resistance ranges from 27 to 29% of the total ohmic overpotential.
The ionic conductivity of the membrane depends on the
membrane thickness and humidification. The assumption of
steady-state simulation implies that the membrane is well hu-
midified even at relatively low current densities. In the current
study the average water content l (equation (29) in Supplementary
Information) does not change more than 2.5% as a function of the
applied current density (Fig. 5), hence the ionic conductivity of the
559
membrane is relatively constant. Therefore the ohmic losses due to
protonic conductivity can be considered as the effect of the mem-
brane thickness.
The current fuel cell model considers the same transport
properties of the anode and cathode gas diffusion layers, hence the
contribution of cathode diffusion layers (GDL and CL) equal to ~36%
of the total ohmic overpotential.
The overpotential due to the species transport limitation hflow
plays a noticeable role only on the high current density regime. The
hflow overpotential demonstrates an insufficient delivery of re-
actants to the catalyst layer, mainly O2 (as shown in section 3.4, the
hydrogen diffuses relatively fast to the anode CL). The GDL as a
porous structure shows a resistance to convection and diffusion of
reactant species. At high current density, the product liquid water
partially occupies the GDL pores, hence additionally hinders the
diffusion of species from the gas channel to the catalyst layer. In
extreme conditions, the produced liquid water might drastically
reduce the gas diffusivity and permeability of GDL due to blocking
of the diffusion pathways [118]. The overpotential due to species
transfer limitation hflow could be extracted from the IeV curve,
Fig. 7, as the difference between the ohmic losses hU and the cor-
responding fuel cell potential, Fig. 7.
One of the reasons of insufficient delivery of reactant species is
due to the fuel cell operating conditions, namely temperature and
oxidant gas composition. The operating temperature has a direct
effect on the species diffusion coefficients [131]. Oxygen as well as
hydrogen species diffuse faster at high temperature, hence
reducing hflow overpotential.
3.6. Effect of uncertainty of the input parameters
In the current study the sensitivity analysis of two electro-
chemical coefficients which are linked with the employed
Buttler-Volmer model, equations (25) and (26) in Supplementary
Information, is studied, namely:

open circuit voltage VOCV and

cathode reference exchange current density jref
cat .
It should be stated that in the current study and in other similar
studies [34,43,101], due to the employed electro-chemical Butler-
560 T. Bednarek, G. Tsotridis / Journal of Power Sources 343 (2017) 550e563
Volmer model, the value of the open circuit voltage VOCV is required
for establishing the polarization curve. Therefore VOCV is considered
as an input parameter to the numerical model. This consideration
implies that an experiment has to be performed prior of the CFD
simulation, for providing the value of the VOCV. Such an approach
somehow limits the so called “predictive nature” of PEM fuel cells
models when using the Butler-Volmer approach.
The effect of the open circuit voltage VOCV is shown in Fig. 8,
where two values of VOCV are considered, namely 0.96 V and 1.0 V.
The dotted lines correspond to Tafel slopes for two VOCV values of
0.96 V and 1.0 V respectively. It is shown in Fig. 8 that the different
values of VOCV affect the polarization curves by shifting them
accordingly to the chosen value of VOCV. In particular, the polari-
zation curve for the VOCV ¼ 1.0V is shifted up by 0.04V as compared
to the VOCV ¼ 0.96V. However, the Tafel and the ohmic losses slopes
for both cases are equal.
The second uncertain parameter considered in this study is the
cathode reference exchange current density jref, which appears in
the Butler-Volmer equations (25) and (26) in Supplementary
Information. Since the HOR is much faster than ORR [38,139], the
electrochemical kinetics of fuel cell are mainly controlled by the
cathode oxygen reduction reaction, therefore the effect of the
anode exchange current density is not considered here.
The values of cathode exchange current densities are considered
in the range from 1.0e3 up to 1.0e4 [146]. Since the wide range of
the cathode exchange current density is provided in the literature,
there is no clear indication which value should be used, thereby
leaving a gap in the choice of this value. Therefore such parameter
quite often is used retrospectively for ensuring that the calculated
results are as close as possible to the experimental values.
In this study, the polarization curves are simulated for two
extreme values of cathode exchange current density jref, namely:
1.0e3 and 1.0e4 Acm3 in order to show its effects on fuel cell
performance. It is presented in Fig. 8, that jref influences only re-
action kinetics overpotential and does not affect the ohmic over-
potential slope hU and overpotential due to species transport
limitations hflow. The highest value of cathode jref decreases the Tafel
slope hence improves the fuel cell performance e less reaction
kinetic losses. At current densities greater than 0.15e0.20 Acm2,
where reaction kinetics overpotential does not play significant role,
the potential difference between the two investigated cases are
constant and equal about ~0.036 V.
The value of reference exchange current density jref depends on
the type of applied catalyst and the electro-chemical surface area
(ECSA) [146]. Since there is no direct method to measure ECSA, the
Fig. 8. The effects of exchange current density and open circuit voltage on the I-V
polarization curve.
value of jref should be taken from experiments, otherwise the user
has the possibility of using any value from a wide range of jref. For
example Stolten et al. [146] provides a range values of cathode
exchange current density from 1.0e3 to 1.0e4 Am3.
It is shown that reaction kinetics constants, both open circuit
voltage as well as reference exchange current density, have a sig-
nificant impact on the results, Fig. 8, therefore uncertainties of
those parameters impair the predictive nature of computer
simulations.
4. Conclusions
The current paper studies the PEM fuel cell single channel by
using the CFD approach. The governing equations are presented
and discussed per fuel cell component in Supplementary data
associated with the paper, namely, bi-polar plates, gas channels,
gas diffusion and catalyst layers and polymer membrane. Results of
simulations are presented in terms of velocity, pressure and tem-
perature distributions, concentration of reactant species and
accumulation of liquid water within the GDL and the membrane.
Due to the complexity of PEM fuel cell model the solutions might
not converge to the correct results. To this effect, the study presents
a detailed mitigation strategy in ensuring that the results have
converged to the correct physical values.
The water vapour balance and distribution of species calculated
from CFD were compared against analytical calculations at the inlet
and outlet positions based on gas inlet composition and applied
stoichiometry, and it was found to be in close agreement to each
other. It was also concluded, that due to the homogenous mixture
assumption of the two-phase model, the axial velocity profile in the
gas channels remains always parabolic as in the case of single-
phase flow, despite the presence of liquid water. Therefore, the
liquid water within the gas channel has no effect on the flow rate of
the gas species, clearly demonstrating the limitation of the above
assumption.
The reaction kinetics, ohmic and mass transport overpotentials
are calculated and the contributions from the different fuel cell
components on the potential losses are analysed. The current study
also presents the influence on the results due to the uncertainty in
the values of the electrochemical constants. It is shown, that the
fuel cell performance based on the polarization curve, which is
commonly calculated via the Butler-Volmer reaction kinetics, re-
quires as input a number of parameters out of which there are two
important ones namely: the open circuit voltage and exchange
current density. Both parameters can only be obtained from an
experimental campaign of a single fuel cell testing or from empir-
ical (or statistical) expressions. Uncertainties in the values of the
open circuit voltage and exchange current density provide the
possibility of using them as “tuning” parameters for the CFD cal-
culations to ensuring agreement between polarization curves ob-
tained by CFD simulations and those obtained by experimental
means.
Appendix A. Supplementary data
Supplementary data related to this article can be found at http://
dx.doi.org/10.1016/j.jpowsour.2017.01.059.
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