Vacuum xxx (xxxx) xxx

Contents lists available at ScienceDirect

Vacuum
journal homepage: http://www.elsevier.com/locate/vacuum

Adsorption mechanism of decomposition gas of SF6 circuit breaker on

MOF-505 analogue
Song Li, Shiping Zhu *, Qu Zhou, Yingang Gui, Xiao Wei
College of Engineering and Technology, Southwest University, Chongqing, 400715, China

A R T I C L E I N F O A B S T R A C T

Keywords: The decomposition gas of SF6 circuit breaker adsorbed on MOF-505 analogue had been analyzed and studied in
MOF-505 analogue this paper by using the first principles of density functional theory (DFT) to analyze adsorption mechanism. The
DFT adsorption structures of organic ligands and metal sites were established and optimized. Through analyzing the
Adsorbent
adsorption energy, adsorption distance difference, charge transfer, density of states, Charge density difference
gas adsorption mechanism
and electron localization function, the results show that organic ligands and metal sites have excellent adsorption
effect on H2S and SO2, belonging to chemical adsorbent, and the adsorption capacity is far greater than that of
SF6. The MOF-505 analogue will be a potential adsorbent for the fault recovery of SF6 circuit breaker.

1. Introduction nanotubes, achieving a good expected target [15–17]. The author of

SF6 circuit breaker is a key part of electric power system, which plays
the role to sustain an effective supply of electric power for people’s life,
industrial production and other respects [1–3]. Its outstanding perfor­
mance in gas arc quenching and insulation, and advantages of good
breaking capability, lower noise and less mechanical wear, make this
type of circuit break with an extensive application to 110 KV and higher
voltage levels. However, SF6 holds some latent insulation failures like
insulation aging in the practical operation, threatening the safe opera­
tion of electric power system [4–7]. Some literature reports the possible
presence of micro-moisture and micro-oxygen in SF6 circuit breaker,
which may stimulate SF6 gas to decompose into multiple gases, H2S, SO2
for example, under the action of electric arc and constant rise of tem­
perature [8–10]. The molecular structure of H2S, SO2, SF6 are shown in
Fig. 1. In addition, H2S and SO2 are toxic gases. The structural param­
eters of H2S, SO2 and SF6 are shown in Table 1. Therefore, the envi­
ronmental and security problems caused by H2S and SO2 decomposition
in SF6 circuit breaker shall not be neglected but deserve an urgent
investigation of adsorbent on H2S and SO2 [11,12].
H2S and SO2 gas accounts largely in the SF6 decomposed gases, and
its hypertoxic nature seriously threatens the air environment and the
health of maintenance personnel. In this sense, the study of its adsorp­
tion mechanism is of great practical significance [13,14]. At present, a
variety of gas adsorption technologies are progressing, mainly including
the research of materials such as nanometer oxides and carbon
literature [18] prepared the ZnO nanoscale sensor, which realized a
response up to 7400 when the H2S gas content was 30 ppm. By using
carbon nanotubes, the author of literature [19] carried out Grand Ca­
nonical Monte Carlo simulation to investigate the adsorption and
orientation of SO2. It indicates that both H2S and CO2 molecules are
charged monomers in a hexagonal arrangement, and the positively
charged CNTs harbors have better adsorption than neutral SWCNTs.
Literature [20] studied the first-principle study of GaN doped transition
metals for H2S, SO2 and NH3, and finally it was found that the surface
has a strong adsorption property for SO2.
Currently, researchers focus their attention on the adsorption ca­
pacity of conventional materials for H2S and SO2 gas. Subject to the
limitation, however, part of the materials had reached the best state with
respect to their adsorption performance [21,22]. Metal-organic frame­
works (MOF) refer to a sort of adsorption material made of metal sites
and organic ligands via coordination bonds, with merits of plentiful
pores, a large specific area and diversified structures [23,24], which
have been popularly applied to gas adsorption, catalytic reaction and
other cross fields. However, there are few reports concerning the
application of MOF materials in gas decomposition of SF6 circuit
breaker. It is an emerging research field. In view of this fact, this study
intends to conduct an in-depth exploration on the adsorption mecha­
nism of an analog MOF-505 for H2S and SO2, and analyze practical
properties of the adsorption of MOF materials. Moreover, it provides
theoretical basis for purification of MOF material in SF6 circuit breaker.

* Corresponding author.
E-mail address: zspswu@126.com (S. Zhu).

https://doi.org/10.1016/j.vacuum.2020.109816
Received 15 July 2020; Received in revised form 25 September 2020; Accepted 26 September 2020
Available online 8 October 2020
0042-207X/© 2020 Elsevier Ltd. All rights reserved.

Please cite this article as: Song Li, Vacuum, https://doi.org/10.1016/j.vacuum.2020.109816

S. Li et al. Vacuum xxx (xxxx) xxx

2.2. Computational details

The multi-particle systems approximately calculated by density

functional theory (DFT) has attained ample research achievements in
the fields of condensed matter physics, quantum mechanics, material
engineering and life science [28–30]. DFT calculation is realized in
CASTEP code. The Local density approximation with CA-PZ is chosen to
calculate the geometry optimization with the energy convergence ac­
curacy, maximum stress, and max displacement set to 1 × 10− 5eV,0.05
GPa and 0.001 Å respectively [31,32]. In the parameter configuration,
the optimization is consistent with the energy calculation, Customized is
selected for calculation quality, ultrasoft is selected for pseudopotential,
BFGS is selected for optimization algorithm [33,34]. The self-consistent
field tolerance was set to 1 × 10− 6 eV [35]. In this paper, and Grimme
dispersion correction has been introduced to describe the weak in­
teractions [36].
This study considers charge transfer (Qt) and adsorption energy (Eads)
as the basis to evaluate adsorption capacity [37–39]. Eads Was calculated
by equation (1) [40,41]:
Fig. 1. Molecular structure of H2S, SO2, SF6.
Eads = EMOF/gas − EMOF − Egas (1)

Table 1 Where EMOF/gas denotes the total energy of MOF materials after
The structural parameters of H2S, SO2, SF6. adsorbing gas, and EMOF and Egas means the total energy of MOF material
Gas Bond Length(Å) Bond Angle(◦ ) and gas molecules, respectively.
Type Length Type Angle
The charge transfer (Qt) was calculated by equation (2) [42,43]:

H2S H1–S 1.410 H1–S–H2 109.471 Qt = Qb − Qa (2)

SO2 O1–S 1.450 O1–S–O2 119.442
SF6 F1–S 1.568 F1–S–F2 90.041 Where Qb and Qa represent the amount of charge before and after
adsorption, respectively.
The adsorption distance difference dab is the distance difference be­
2. Structure and computing of MOF-505 analogue
tween the gas after adsorption and before adsorption.
2.1. Structure of MOF-505 analogue dab = dafter − dbefore (3)

The composition parts of MOF-505 analogue are shown in Fig. 2. In
light of the published MOF-505-based literature [25–27], the con­
structed shuttle MOF-505 crystal model is an analog of MOF-505. Its
organic ligand is formed by three benzene rings connected by carbon
atoms with four carboxyl groups at the unsaturation of two benzene
rings on the side, where the four carboxyl groups are separately linked
with the metal sites that consists of two Cu atoms, ten O atoms and four
C atoms. In crystal of MOF-505, a = 18.8306 Å, c = 53.788 Å, the total
number of atoms is 576, and the pores at the center are in shape of
ellipsoid.
Fig. 2. Composition parts of MOF-505 analogue.
Where dafter and dbefore represent the value of adsorption distance before
and after adsorption, respectively.
3. Results and discussion
3.1. Adsorption effect of organic ligands on H2S, SO2 and SF6 gases
MOF-505 is composed of organic ligands and metal sites, which plays
a leading role in the adsorption selectivity of MOF-505 [44,45]. DFT
calculation, as one of the promising methods to calculate quantum
chemistry, plays an important part in calculating the adsorption of
MOF-505 materials. The total density of States and the partial density of
states are expressed by TDOS and PDOS respectively.
The initial adsorption structure, TDOS and PDOS of H2S, SO2 and SF6
on organic ligands are show in Fig. 3. In Fig. 3(a), the initial distance is
1.578 Å, and after adsorption calculation, the adsorption distance is
1.106 Å. From the perspective of TDOS, H2S gas has overlapping peaks
at − 18eV, -7eV and 3eV, mainly caused by H-1s orbital and C-2p orbital,
with obvious hybridization and adsorption energy is − 2.64eV. As shown
in Fig. 4,in order to discuss the interactions between the adsorbed gas
molecule and organic ligands, the CDD and ELF are calculated. Colors of
blue, white and red are selected to describe the change of CDD, where
blue and red stands for the decrease and increase of electrons, respec­
tively. Reverse rainbow is selected to describe the change of ELF. It can
be seen from blue region that the value of ELF is close to 0. The ELF in
Fig. 4(d) shows that green region appears between the H atom and C
atoms. The value of ELF of this region is near 0.5, indicating high
probability of new bond formation. the charge transfer is 0.68e. The
final adsorption distance was 1.106 Å. From the above analysis, it can be
concluded that the adsorption capacity of organic ligands to H2S was
good.

2
S. Li et al.
Fig. 3. Adsorption structures of H2S, SO2, SF6 (a,d,g), TDOS(b,e,h) and PDOS(c,f,i) (red for O, yellow for S, white for H, and grey for C) on organic ligands. (For
interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)
Fig. 4. Charge density difference(CDD) and electron localization function(ELF)
of H2S, SO2, SF6 on organic ligands.
Fig. 3(d) indicates the adsorption structure of SO2 on the organic
ligand, and the initial adsorption distance is 2.263 Å, the two oxygen
atoms bond with the two C atoms respectively, and the adsorption dis­
tance is reduced to 1.341 Å. In Fig. 3(e), some migration occurs, and
there are obvious overlapping peaks at -5eV and -4eV. It can be seen
from PDOS in Fig. 3(f) that the overlapping peaks mainly consist of
hybridization between O-2p and C-2p. Fig. 4 (b, e) shows the CDD and
ELF of SO2. The Eads and Qt are − 3.431eV and 0.67e, respective-ely. The
final adsorption distance was 1.341 Å. Therefore, the adsorption effect
of organic ligands for SO2 is strong.
Fig. 3 (g) manifests the initial adsorption structure of SF6 gas, and the
adsorption distance is 2.479 Å, Fig. 3 (H) shows that the migration is
large before and after adsorption, F-2p and C-2p have overlapping peaks
at - 7eV, and the adsorption is weak. The adsorption energy is only -
0.514eV, and the adsorption distance increased to 2.949. The CDD and
ELF of SF6 are shown in Fig. 4 (c, f). blue region exists between the
adsorbed gas molecule and organic ligands and shows that there is no
bonding. Therefore, the adsorption effect of organic ligands for SF6 is
poor.
The results show that the adsorption effect of organic ligands to H2S
and SO2 is good, while, SF6 gas is weak.
3
Vacuum xxx (xxxx) xxx
3.2. Adsorption effect of metal sites on H2S, SO2 and SF6 gases
Metal sites are an important part of MOF-505.The calculated pa­
rameters shall be consistent with the previous ones to facilitate the
effectiveness of analysis.
As shown in Fig. 5(a), the initial structure of H2S adsorbed on the
metal site, and the initial adsorption distance is2.269 Å. Compared with
the total density before adsorption, there is a little left deviation, and the
conduction band moves significantly. Valence band in Fig. 5 (c) mainly
consists of S-3p orbital and O-2p orbital, with obvious overlapping peaks
at -9eV and 3.5eV, and showing strong hybridization. As shown in
Fig. 6，in order to discuss the interactions between the adsorbed gas
molecule and metal sites, the CDD and ELF are calculated. The CCD of
SO2 in Fig. 6(a) shows that red region appears between the S atom and O
atom. The ELF in Fig. 6(d) shows that green region appears and the value
of ELF is over 0.5, indicating high probability of new bond formation.
Therefore, it means that H2S gas has a good adsorption performance at
the metal site.
Fig. 5(d) signifies the initial structure of SO2 adsorbed on metal site.
The adsorption distance is 2.363 Å. The total density after adsorption is
shifted to the left. At − 21.5eV and 2eV, there are overlapping peaks. As
shown in Fig. 6(b, e), the regions of charge accumulation and high value
of ELF between S atom and O atom are found. S atom and O atom have
high probability formed chemical bonds. Therefore, SO2 gas has a good
adsorption performance at the metal site.
The initial structure of SF6 adsorbed on metal site is shown in Fig. 5
(g), and the initial adsorption distance is 2.51 Å. According to the
analysis of the total density and fractal density diagram, no atomic hy­
bridization occurs, and the adsorption distance increases to 2.525 Å. In
addition, the adsorption energy and charge transfer are low. In addition,
no bond is found from CCD and ELF in Fig. 6(c, f). Therefore, this
adsorption structure is physical adsorption.
Fig. 6 shows the differential electron densities of H2S, SO2 and SF6
adsorbed on metal sites. Colors blue, white and red were selected in the
Color Table, where blue and red stands for the decrease and increase of
S. Li et al. Vacuum xxx (xxxx) xxx

Fig. 5. Adsorption Structures of H2S, SO2, SF6 (a,d,g), TDOS(b,e,h) and PDOS(c,f,i) (red for O, yellow for S, white for H, and grey for C) on metal sites. (For
interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)

Fig. 6. Charge density difference(CDD) and electron localization function(ELF) of H2S, SO2, SF6 on Metal sites.

electrons, respectively. As shown in Fig. 6 (a), the red area between the S H2S and SO2 on metal sites is poor.
atom and O atom indicates the existence of charge accumulation. After
calculation, the charge transfer and adsorption distance difference are
0.92e and − 0.764 Å, respectively. In Fig. 6(b), the charge accumulation Table 2
between S atom and O atom increased recently. In Fig. 6(e), the green Comparison of simulation results of different materials for H2S and SO2.
region between S atom and O atom indicates that the value of ELF is Gas Materials dab(Å) Eads(eV) Qt(e) Reference
close to 0.5, so it is possible that there is bond between S atom and O H2S molecule Organic-MOF-505 − 0.472 − 2.640 − 0.67 This work
atom. The Qt is 0.81e, and the adsorption distance difference dab is Metal-MOF-505 − 0.764 − 3.181 − 0.92 This work
− 0.925 Å. Au–MoS2 – − 0.955 − 0.352 [12]
As shown in Fig. 6(c), SF6 has less charge accumulation and weak GeP3 – − 1.09 − 0.078 [46]
SO2 molecule Organic-MOF-505 − 0.922 3.430 0.67 This work
adsorption capacity. The adsorption capacity, charge transfer and −
Metal-MOF-505 − 0.925 − 3.2 0.81 This work
adsorption distance difference are − 0.392eV, 0.03e and 0.015 Å, GaN – − 1.05 − 0.39 [20]
respectively. As shown in Fig. 6(c,f)，Less charge accumulation and the SnP3 − 0.46 − 0.66 − 0.23 [47]
value of ELF is close to 0.The results show that the adsorption effect of ZnO(100) − 0.099 − 0.66 − 0.095 [15]

4
S. Li et al.
Finally, as shown in Table 2, we compare the adsorption of H2S and
SO2 by MOF-505 analogues with other adsorbents. It can be found that
both organic ligands and metal sites have strong adsorption effect for the
two toxic gases, and the charge transfer is large. It is enough to prove
that in the arc extinguishing chamber of SF6 circuit breaker, H2S and SO2
are preferentially adsorbed, and some SF6 gas will be adsorbed only
when the adsorption is saturated. Therefore, MOF-505 analogue will be
a new material for the fault recovery of SF6 circuit breaker.
4. Conclusions
In this paper, MOF-505 analogue has been proposed as a novel gas
adsorbent to be used in SF6-insulated equipment. According to the first
principle calculation, the adsorption of H2S, SO2 and SF6 on organic li­
gands and metal sites was calculated, and the most stable adsorption
structure was found. Finally, the adsorption energy, charge transfer and
adsorption distance difference, density of States, Charge density differ­
ence and electron localization function were analyzed, respectively. The
results show that the selectivity relationship of organic ligands and
metal sites is SO2≥H2S＞SF6. Moreover, the adsorption of SO2 and H2S
on organic ligands and metal sites is chemical adsorption. so the MOF-
505 analogue will be the most potential adsorbent for SF6 circuit
breaker fault recovery.
Declaration of competing interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknowledgements
This work was financially supported by the National Natural Science
Foundation of China (Grant number: 51907165 and 52077177), and
Chongqing graduate Scientific research innovation Project (Grant
number: CYB20099). Access to the CASTEP code together with calcu­
lation guidance was kindly provided by Professor Chen Zhiqian of
Southwest University.
Appendix A. Supplementary data
Supplementary data to this article can be found online at https://doi.
org/10.1016/j.vacuum.2020.109816.
References
[1] F. Bizzarri, G. Gruosso, M. Bonaconsa, A. Brambilla, A reliable and efficient black
box model of SF6 medium voltage circuit breakers, Int. J. Electr. Power Energy
Syst. 119 (2020) 1–8.
[2] H. Heiermeier, R.B. Raysaha, Evolving fault and parallel switching for SF6 circuit
breakers, IEEE Trans. Power Deliv. 35 (2) (2019) 691–698.
[3] S.J. Geng, X.L. Wang, P. Sun, State estimation of 500kV sulphur hexafluoride high-
voltage CBs based on Bayesian probability and neural network. IET Generation,
Transm. Distrib. 13 (19) (2019) 4503–4509.
[4] M. Sato, K. Horinouchi, S. Hiza, T. Kawana, A study on thermal-interrupting
performance improvement of SF6 gas circuit breaker by promotion of nozzle
ablation, IEEJ Trans. Electr. Electron. Eng. 15 (5) (2020) 775–780.
[5] L.C. Xing, X.D. Zhang, Q.B. Tong, G.Q. Xing, Study of ablation of arc contacts and
dynamic contact resistance in high current breaker, J. Electrical Eng. Technol. 15
(3) (2020) 1015–1023.
[6] M. Zarkovic, Z. Stojkovic, Artificial intelligence SF6 circuit breaker health
assessment, Elec. Power Syst. Res. 175 (2019) 1–9.
[7] J. Deng, Z.C. Xie, H. Qian, W.H. Lu, W.D. Ding, Study on the properties of
compounds formed by the reaction of SF6 gas with metal electrode, Electr. Eng. 101
(3) (2019) 935–941.
[8] H. Wen, X.X. Zhang, R. Xia, G.X. Hu, Y.J. Wu, Decomposition characteristics of SF6
under flashover discharge on the epoxy resin surface, Materials 12 (9) (2019) 1–15.
[9] Gao QQ, Wang XH, Yang AJ, Niu CP, Rong MZ, Jiao LL, Ma Q. Influence of H2O
and O2 on the main discharge mechanism in 50Hz ac point-plane corona discharge.
Phys. Plasma.,26(3):1-19.
[10] Wei ZJ, Zhou Q, Zeng W. Hierarchical WO3-NiO microflower for high sensitivity
detection of SF6 decomposition byproduct H2S.Nanotechnology,31(21):1-10.
5
Vacuum xxx (xxxx) xxx
[11] Y.G. Gui, J. Chen, W.B. Wang, Y. Zhu, C. Tang, L.G. Xu, Adsorption mechanism of
hydrogen sulfide and sulfur dioxide on Au-MoS2 monolayer, Superlattice. Microst.
135 (2019) 1–10.
[12] D.C. Chen, X.X. Zhang, J. Tang, H. Cui, Z.W. Chen, Y. Li, Different doping of penta-
graphene as adsorbent and gas sensing material for scavenging and detecting SF6
decomposed species, Sustain. Mater. Technol. 21 (2019) 1–16.
[13] M.R. Mohebbifar, The laser power effect on the performance of gas leak detector
based on laser photo-acoustic spectroscopy, Sens. Actuators A-Phys. 305 (2020)
1–15.
[14] C. Yu, Q.B. Liu, Z.Z. He, X.D. Gao, E.X. Wu, J.C. Guo, C.J. Zhou, Epitaxial graphene
gas sensors on SiC substrate with high sensitivity, J. Semiconduct. 41 (3) (2020)
1–6.
[15] J.X. Wang, Q. Zhou, W. Zeng, Competitive adsorption of SF6 decompositions on Ni-
doped ZnO (100) surface: computational and experimental study, Appl. Surf. Sci.
479 (2019) 185–197.
[16] H. Sun, Y.G. Gui, H.L. Wei, Y.K. Long, Q. Wang, C. Tang, DFT study of SF6
decomposed products on Pd-TiO2: gas sensing mechanism study, Adsorption-J. Int.
Adsorption Soc. 25 (8) (2019) 1643–1653.
[17] H. Cui, X.X. Zhang, D.C. Chen, J. Tang, Pt & Pd decorated CNT as a workable media
for SOF2 sensing: a DFT study, Appl. Surf. Sci. 471 (2019) 335–341.
[18] V. Galstyan, V. Galstyan, E. Comini, Highly sensitive and selective H2S chemical
sensor based on ZnO nanomaterial, Appl.Sci.-Basel 9 (6) (2019) 1–10.
[19] Y.B. Yang, Q. Hao, F. Muller-Plathe, M.C. Bohm, Monte Carlo simulations of SO2,
H2S, and CO2 adsorption in charged single-walled carbon nanotube Arrays, J. Phys.
Chem. C 124 (10) (2020) 5838–5852.
[20] G.X. Chen, H.F. Li, D.D. Wang, S.Q. Li, S.Q. Fan, J.M. Zhang, Adsorption of toxic
gas molecules on pristine and transition metal doped hexagonal GaN monolayer: a
first-principles study, Vacuum 165 (2019) 35–45.
[21] Z.H. Xiao, L.B. Kong, S.C. Ruan, X.L. Li, S.J. Yu, X.Y. Li, Y. Jiang, S. Ye, Recent
development in nanocarbon materials for gas sensor applications, Sensor. Actuator.
B Chem. 274 (2018) 235–267.
[22] Y.B. Guo, C.C. Liu, D.G. Wang, R.Y. He, Advances in the development of methane
sensors with gas-sensing materials, Chin. Sci. Bull.-Chinese 64 (14) (2019)
1456–1470.
[23] Y. Zhou, T.T. Zhou, Y.P. Zhang, L. Tang, Q. Guo, M.F. Wang, Synthesis of core-shell
flower-like WO3@ZIF-71 with enhanced response and selectivity to H2S gas, Solid
State Ionics 350 (2020) 1–7.
[24] R.J. Guo, H.D. Wang, R. Tian, D.L. Shi, H. Li, Y. Li, The enhanced ethanol sensing
properties of CNT@ZnSnO3 hollow boxes derived from Zn-MOF(ZIF-8), Ceram. Int.
46 (6) (2020) 7065–7073.
[25] B.S. Zheng, R.R. Yun, J.F. Bai, Z.Y. Lu, L.T. Du, Expanded porous MOF-505
analogue exhibiting large hydrogen storage capacity and selective carbon dioxide
adsorption, Inorg. Chem. 52 (6) (2013) 2823–2829.
[26] M.X. Zhang, B. Li, Y.Z. Li, Q. Wang, W.W. Zhang, B.L. Chen, S.H. Li, Finely tuning
MOFs towards high performance in C2H2 storage: synthesis and properties of a new
MOF-505 analogue with an inserted amide functional group, Chem. Commun. 52
(45) (2016) 7241–7244.
[27] Y.X. Hu, S.C. Xiang, W.W. Zhang, Z.X. Zhang, L. Wang, J.F. Bai, A new MOF-505
analog exhibiting high acetylene storage, Chem. Commun. 48 (2009) 7551–7553.
[28] K. Xu, N.B. Liao, B.R. Zheng, H.M. Zhou, Adsorption and diffusion behaviors of H2,
H2S, NH3, CO and H2O gases molecules on MoO3 monolayer: a DFT study, Phys.
Lett. 384 (21) (2020) 1–5.
[29] G. Gecim, M. Ozekmekci, M.F. Fellah, Ga and Ge-doped graphene structures: a DFT
study of sensor applications for methanol, Comput. Theor. Chem. 1180 (2020)
1–11.
[30] T. Lu, F.W. Chen, Multiwfn: a multifunctional wavefunction analyzer, J. Comput.
Chem. 33 (5) (2012) 580–592.
[31] J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh,
C. Fiolhais, Atoms,molecules, solids, and surfaces: applications of the generalized
gradient approximation for exchange and correlation, Phys. Rev. B 46 (11) (1992)
6671–6687.
[32] Y. Inada, H. Orita, Efficiency of numerical basis sets for predicting the binding
energies of hydrogen bonded complexes: evidence of small basis set superposition
error compared to Gaussian basis sets, J. Comput. Chem. 29 (2) (2010) 225–232.
[33] Y.C. Huang, K.Y. Zhao, Y. Liu, X.Y. Zhang, H.Y. Du, X.W. Ren, Investigation on
adsorption of Ar and N2 on alpha-Al2O3(0001) surface from first-principles
calculations, Vacuum 176 (2020) 1–8.
[34] R.I. Borja, Composite Newton pcg and quasi-Newton iterations for nonlinear
consolidation, Comput. Methods Appl. Mech. Eng. 86 (1) (1991) 27–60.
[35] W. Hu, L. Lin, C. Yang, Projected commutator DIIS method for accelerating hybrid
functional electronic structure calculations, J. Chem. Theor. Comput. 13 (11)
(2017) 5458–5467.
[36] D. Sethio, J.B.L. Martins, L.M.L. Daku, H. Hagemann, E. Kraka, Modified density
functional dispersion correction for inorganic layered MFX compounds (M = Ca,
Sr, Ba, Pb and X = Cl, Br, I), J. Phys. Chem. 124 (8) (2020) 1619–1633.
[37] Z.L. Cui, X.X. Zhang, Da Che, Y. Tian, Theoretical study on the interaction between
SF6 molecule and BaTiO3(0 01) surface: a DFT study, Appl. Surf. Sci. 483 (2019)
409–416.
[38] X.X. Gui, Q. Zhou, S.D. Peng, L.N. Xu, W. Zeng, Adsorption behavior of Rh-doped
MoS2 monolayer towards SO2, SOF2, SO2F2 based on DFT study, Phys. E Low-
dimens. Syst. Nanostruct. 122 (2020) 1–9.
[39] Na Zheng, Shulin Yang, Huoxi Xu, Zhigao Lan, Zhao Wang, Haoshuang Gu, A DFT
study of the enhanced hydrogen storage performance of the Li-decorated graphene
nanoribbons, Vacuum 171 (2020) 1–30.
S. Li et al.
[40] K.F. Bai, Z. Cui, E.L. Li, Y.C. Ding, J.S. Zheng, C. Liu, Y.P. Zheng, Adsorption of gas
molecules on group III atoms adsorbed g-C3N4: a first-principles study, Vacuum
175 (2020) 1–10.
[41] N. Serincay, M.F. Fellah, Acetaldehyde adsorption and detection: a density
functional theory study on Al-doped graphene, Vacuum 175 (2020) 1–10.
[42] R. Chandiramouli, V. Nagarajan, Borospherene nanostructure as CO and NO sensor
- a first-principles study, Vacuum 142 (2017) 13–20.
[43] X.X. Zhang, Z.W. Chen, D.C. Chen, Adsorption behaviour of SO2 and SOF2 gas on
Rh-doped BNNT: a DFT study, Mol. Phys. 118 (1) (2019) 1–10.
[44] H.F. Wang, L.M. Zhao, W.B. Xu, S.P. Wang, Q.Y. Ding, X.Q. Lu, W.Y. Guo, The
properties of the bonding between CO and ZIF-8 structures:a density functional
theory study, Theor. Chem. Acc. 134 (3) (2015) 1–9.
Vacuum xxx (xxxx) xxx
[45] V. Paluka, T. Maihom, M. Probst, J. Limtrakul, Dehydrogenation of ethanol to
acetaldehyde with nitrous oxide over the metal-organic framework NU-1000: a
density functional theory study, Phys. Chem. Chem. Phys. 22 (24) (2020)
13622–13628.
[46] B.W. Tian, T.H. Huang, J.Y. Guo, H.B. Shu, Y.D.J. Wang, Gas adsorption on the
pristine monolayer GeP3: a first-principles calculation, Vacuum 164 (2019)
181–185.
[47] F. Niu, M. Cai, J. Pang, D.G. Yang, G.Q. Zhang, Gas molecular adsorption effects on
the electronic and optical properties of monolayer SnP3, Vacuum 168 (2019) 1–7.