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Full download First-principles investigation of aluminum intercalation in bilayer blue phosphorene for Al-ion battery Junhua Hao file pdf all chapter on 2024
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Surface Science 728 (2023) 122195
Surface Science
journal homepage: www.elsevier.com/locate/susc
A R T I C L E I N F O A B S T R A C T
Keywords: Here, we investigate the possibility of bilayer phosphorene as an anode material for aluminum-ion batteries using
First-principles calculation first-principles calculations. The characteristics of negative electrode materials are desirable with small volume
Al expansion, large capacity and high mobility. We calculated the adsorption energies, optimal adsorption sites,
Bilayer
diffusion barriers, theoretical capacities, open circuit voltages (OCVs), and structural stability of aluminum (Al)
blue phosphorene
on the surface and interlayers of bilayer phosphorene. The intercalation of Al did not significantly change the
volume of the bilayer phosphorene. The diffusion barrier of Al on the surface along the zigzag direction is 0.13
eV, while the diffusion barrier along the armchair direction is 0.49 eV. When Al is intercalated into the phos
phorene interlayer, the diffusion barriers along the armchair and zigzag directions are 0.77 eV and 0.47 eV,
respectively. It can be seen that the diffusion of Al between layers is also relatively easy. And with the increase of
Al intercalation concentration, the theoretical capacity of bilayer phosphorene can reach 1047 mAhg− 1. These
results demonstrate that bilayer phosphorene is a potential candidate as anode material for aluminum-ion
batteries.
* Corresponding author at Department of Physics, Tianjin Renai College, Tianjin 301636, PR China.
** Corresponding author at: Condensed Matter Science and Technology Institute, School of Instrumentation Science and Engineering, Harbin Institute of Tech
nology, Harbin 150080, PR China.
E-mail addresses: nkhjh@mail.nankai.edu.cn (J. Hao), zhengjiawang@hit.edu.cn (Z. Wang).
https://doi.org/10.1016/j.susc.2022.122195
Received 18 July 2022; Received in revised form 23 September 2022; Accepted 4 October 2022
Available online 6 October 2022
0039-6028/© 2022 Elsevier B.V. All rights reserved.
J. Hao et al. Surface Science 728 (2023) 122195
electronic properties, which are exactly what anode materials need 8 is used for the Monkhorst-Pack and Gilat nets in order to achieve the
[21–25]. At present, among the polar materials for ion batteries, gra accuracy of the reciprocal space integration. Meanwhile, the zero-order
phene is the most studied and widely used anode material [26–29]. At energy threshold for SCF (self-consistent field method) convergence was
the same time, other new two-dimensional materials similar in structure set to 10− 8 Ha. A Fock/KS matrix mix of 80% is set to speed up the
to graphene, such as silicene, borophene, arsenene, blue phosphorene, convergence of the SCF iterations, i.e. the percentage of
black phosphorene, etc., have also attracted more and more attention Fock/Kohn-Sham matrix mix and derivatives for iteration n and n-1. The
[30–39]. original two-layer blue phosphorene supercell plate consists of 4 × 4
Mukherjee et al. theoretically studied the adsorption of Na and K on unit cells (containing 64 atoms).
monolayer blue phosphorene and reported storage capacity 865
mAhg− 1 with low energy barrier of 0.11/0.093 eV for Na/K [33]. Zhao 3. Result and discussion
et al. used density functional theory to study the monolayer and double
layer black phosphorene as a possible anode material for Li-ion batteries Fig. 1 presents oblique, side, and top views of the monolayer and
[35]. The results showed that the lowest diffusion barrier value of Li bilayer blue phosphorene-optimized structures. Blue phosphorene has a
atoms on monolayer and double layer phosphorene are 0.76 and 0.72 wrinkled surface with two bond angles, 51.0◦ and 63.6◦ , similar in
eV, the theoretical capacities of monolayer and double layer phos structure to b-Borophene [47]. However, from a top view, its structure is
phorene are 432.79 and 324.59 mAh g− 1, respectively. Afterwards, Li the same as that of graphene. Each phosphorus atom in blue phos
et al. found that monolayer and double-layer black and blue phos phorene is bonded to 3 adjacent phosphorus atoms, and the optimized
phorene can be structurally stable during lithiation and delithiation. lattice constants a = 1.61 Å and b = 2.86 Å are the same as for monolayer
And Li diffuses on its surface with high charge capacity and with low blue phosphorene. For the bulk structure, two layers of blue phosphor
energy barrier (<0.4 eV) [36]. Then, it is worth exploring whether 2D ene atoms with a total of 64 atoms (32 atoms in each layer) are taken
black phosphorus and blue phosphorus can be used as anode materials along the (001) plane to form a double-layer blue phosphorene struc
for Al-ion batteries. ture. The bond lengths between atoms are 1.65 and 1.66 Å, respectively,
In this paper, based on density functional theory (DFT), we have while the spacing between the upper and lower layers is 1.63 Å. The
investigated Al intercalation in 2D blue phosphorene, in order to analyze layer spacing is larger than that of 2D black phosphorus [48].
the diffusion behavior of Al atoms in bilayer blue phosphorene from an According to our previous calculation results, it is considered that the
atomic-level perspective. The optimal adsorption sites, diffusion paths Al atoms are adsorbed on five highly symmetrical sites, i.e. the Al atoms
and diffusion barriers of Al adsorption on the surface and interlayer were are located in the hollow (H) site in the center of the hexagon, the bridge
calculated. The results show that bilayer blue phosphorene is a prom (B) site is in the middle of the P-P bond, above the P atom in the valley
ising candidate for anode material of Al-ion batteries. (V), top (T) site is just above a Aluminium atom, and midpoint between
V site and its nearest neighbor T site is B1 site. The configurations of Al
2. Calculation methods adatoms on the optimized top-view and side-view bilayer blue phos
phorene are shown in Fig. 2. To estimate the preferred site of Al atom
The density functional theory (DFT) used in this study was imple anchors on the bilayer blue phosphorene, the adsorption energies (Ea)
mented in the CRYSTAL simulation package [40]. And the calculations were calculated using the following expression [49]:
were performed using a generalized gradient approximation (GGA) of
Ea = EA + EB − EAB (1)
the form Perdew-Burke-Ernzerh of (PBE) [41,42]. For P, the effective
nuclear pseudopotential (ECP) is used [43]. For Al, the all-electron basis where EA represents the energy of an isolated Al atom, EB represents the
set is used, which is 6-311G(d) [44, 45]. All calculations were performed energy of the bilayer blue phosphorene, and EAB represents the total
using strict tolerance factors for two-electron Coulombs and energy of metal adatoms on blue phosphorene substrates. The optimal
Hartree-Fork exchanges [45,46]. The appropriate shrinkage factor IS = adsorption site is the site with the largest adsorption energy. The
Fig. 1. Top and side views of (a) monolayer and bilayer blue phosphorene.
2
J. Hao et al. Surface Science 728 (2023) 122195
Fig. 2. Top and side views of Al atom adsorbed at different positions on the top surface and interlayer of phosphorene. (a-d) represent H, B, V, T; (d-f) represent H, B,
V respectively.
calculated adsorption energies of aluminum anchors at five symmetrical paths are studied by means of linear interpolation. For the adsorption of
positions are shown in Table 1. h is defined as the vertical distance from Al atoms in the upper layer, we consider two diffusion paths - along
the Al atom to the plane. The bond length (dAl-P) is defined as the dis armchair (V-T-H-B-V) and zigzag (V-B-H-B-V), as shown in Fig. 3. the
tance between the adatom Al and the nearest neighbor P atom in the diffusion barriers along the two directions are 0.49 eV and 0.13 eV,
phosphorene plane. For the Al adsorbed on surface layer, it is found that respectively. For the adsorption of Al atoms in the interlayer, it is also
Al atoms prefer to be located in the V site, and the adsorbed Al atoms considered along the two diffusion paths - armchair (H-B-V-B1-V-B-H)
have larger adsorption energy than other sites, which is consistent with and zigzag (H-B-V-B-H). In the armchair direction, due to the stronger
the results of Al atom adsorbed on the surface of monolayer blue force of the two layers of phosphorus atoms on Al, the Al atoms have the
phosphorus [50]. However, for Al adsorption in the interlayer, the H largest potential barrier between the two closest V sites in the upper and
adsorption site is the most stable. This difference is the layer effect lower layers. As shown in Fig. 4, the diffusion barriers along the two
caused by two layers of P atoms. From Table 1, it can be found that the h directions are 0.77 eV (armchair) and 0.47 eV (zigzag), respectively. All
of the optimal adsorption site on both the surface and the interlayer is diffusion barriers are less than 1 eV. And the zigzag pathway is more
the smallest, that is, the distance between the atom and the surface is efficient for Al diffusion.
relatively close. The amount of charge transfer from Al atom to phos During the Al intercalation process, the increase of the Al concen
phorene is more between layers than that on the surface. The more the tration may cause the change of the bi-layer blue phosphorus structure.
number of charge transfer, the weaker the force between atom and Whether its volume changes greatly determines whether it is suitable as
phosphorene. a anode material for ion batteries. Therefore, it is necessary to study the
As a polar material for rechargeable batteries, it needs not only high influence of the Al concentration on the material. The aluminization
theoretical capacity and strong adsorption energy but also low diffusion process of bilayer phosphorene was investigated by increasing the
barrier. The level of the diffusion barrier is directly related to the concentration of Al atoms in the host material. As shown in Fig. 5, we
charge/discharge rate of the battery. Having a lower diffusion barrier adsorb Al atoms in the bilayer phosphorene on the top, middle, and
facilitates the rapid diffusion of Al in bilayer phosphorene. Diffusion bottom sides to increase the Al concentration from 0 to 1.25. The
average adsorption energy was calculated according to the formula as
Table 1 follow [47].
Adsorption energies, vertical distance, bond length, and charge transfer at EAB − EB − nEA
various positions on the upper surface and the intermediate layer. Ea(ave) = (2)
n
Sites Ea (eV) h (Å) dAl-P (Å) Charge transfer |e| where n denotes the number of adsorbed Al atoms. As shown in Fig. 6,
Surface H 2.66 1.90 2.83 0.653 the adsorption energy increases gradually with the increase of Al,
B 2.61 2.22 2.77 0.635 indicating that the aluminization process is an exothermic reaction
V 2.74 1.84 2.80 0.627 process, which means that the process can proceed spontaneously. And
T 2.24 2.62 2.62 0.600 the optimized calculation results show that the volume change of the bi-
H 3.54 1.66 2.65 0.840
Interlayer B 3.15 2.22 2.67 0.779
layer blue phosphorus structure is small when Al atoms are adsorbed.
V 3.07 1.89 2.76 0.739 When the battery operates, a certain amount of aluminum atoms are
B1 2.77 2.35 2.54 0.772 intercalation/deintercalation from the anode material. With the in
3
J. Hao et al. Surface Science 728 (2023) 122195
Fig. 3. Diffusion-energy curves of Al diffusion on the upper layer of bi-layer blue phosphorus.
crease of the concentration of adsorbed aluminum atoms on the two- Here EB and EAB are the energies of bilayer phosphorene without and
dimensional phosphorene material, the Al-Al repulsion force will grad with adsorption of Al respectively. EA is the cohesive energy of metal Al.
ually increase. Thus, an increase in Al concentration blocks the optimal y is the electronic charge of the Al ions in the electrolyte and takes a
diffusion path, causing some Al ions to be forced to diffuse along a value of 3 for Al. n represents the number of adsorbed lithium atoms.
slightly higher barrier path to the second best location. It is well known The value of OCV is an important characteristic of rechargeable ion
that metal ion diffusivity decreases as the barrier increases. The capacity batteries, which is closely related to parameters such as the storage
can be obtained according to the following formula [51, 52] capacity of the battery. The value of OCV is calculated using Eq. 4. Fig. 6
shows the average OCV and adsorption energies under different Al
xF
C= (3) concentration adsorption. It can be seen that the OCV value decreases
M
with the increase of Al content in bilayer phosphorene, while the
where x is the concentration of Al to bilayer phosphorene, F is the adsorption energy value increases. The calculated Al concentrations are
Faraday constant (26801 mA⋅h⋅mol− 1), and M is the mole weight of 0.25, 0.50, 0.75, 1.00, 1.25, corresponding to Al16P64, Al32P64, Al48P64,
bilayer phosphorene. The theoretical specific capacity of this two- Al64P64, Al80P64. As a result, the OCV at the highest Al concentration in
dimensional material can be obtained as 1047 mA⋅h⋅g− 1. We also the surface of bilayer phosphorene is 0.84 V, which indicates the po
calculated its open circuit voltage (OCV) using the following equation to tential of Al-ion battery anode material. It can also be seen that the OCV
analyze the performance of bilayer phosphorene as an anode material decreases with the increase of Al concentration, which is consistent with
[47,53]. other 2D materials in the literature [33,47,53]. In Table 2, we list the
parameters of some other anode materials for aluminum-ion batteries.
EB + nEA − EAB
V= (4) Xiong et al. investigated the possibility of g-Mg3N2 as anode material for
nye Na-, K-, Mg-, Ca- and Al ion batteries [54]. Tang et al. used
4
J. Hao et al. Surface Science 728 (2023) 122195
4. Conclusions
Table 2
Fig. 5. Initial structures of Al adsorption on the surface and interlayer of Comparison of Theoretical Capacity (mAhg− 1), Open Circuit Voltage (V) of
bilayer blue phosphorus. other anode materials.
Anode materials Capacity OCV Diffusion barrier
(mAhg− 1) (V) (eV)
first-principles to analyze the possibility of two structures (rutile and
Anatase) of TiO2 as electrode materials for aluminum ion batteries [11]. Bilayer phosphorene (This 1047 0.84 0.13
By comparison, it is found that two-dimensional phosphorene has the work)
g-Mg3N2 [54] 797 0.01 0.94
highest theoretical capacity and low diffusion barrier, and is also very TiO2 rutile [11] 346.10 0.06 0.35
suitable as an anode material for aluminum-ion batteries. TiO2 Anatase [11] 363.58 0.03 1.05
Fig. 6. Average adsorption energy and Voltage profiles as the function of Al concentration.
5
J. Hao et al. Surface Science 728 (2023) 122195
Declaration of Competing Interest [25] A. Bafekry, M.M. Fadlallah, M. Faraji, N.N. Hieu, H.R. Jappor, C. Stampfl, Y.S. Ang,
M. Ghergherehchi, Puckered penta-like PdPX (X=O, S, Te) semiconducting
nanosheets: first-principles study of the mechanical, electro-optical, and
The authors declare that they have no known competing financial photocatalytic properties, ACS Appl. Mater. Interfaces 14 (2022) 21577–21584.
interests or personal relationships that could have appeared to influence [26] W. Ai, J. Jiang, J. Zhu, Z. Fan, Y. Wang, H. Zhang, W. Huang, T. Yu,
the work reported in this paper. Supramolecular polymerization promoted in situ fabrication of nitrogen-doped
porous graphene sheets as anode materials for Li-ion batteries, Adv. Energy Mater.
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