Citation: | Hui-Xin Zhang, Zheng-Qing Huang, Tao Ban, Xue Su, Bolun Yang, Chun-Ran Chang. DFT Studies of CO Reaction Behaviors on α-Fe2O3(001) Oxygen-Vacancy Surface in Chemical Looping Reforming[J]. Chinese Journal of Chemical Physics . doi: 10.1063/1674-0068/cjcp2304028 |
[1] |
X. Zhu, K. Z. Li, L. Neal, and F. X. Li, ACS Catal. 8, 8213 (2018). doi: 10.1021/acscatal.8b01973
|
[2] |
J. J. Huang, W. Liu, Y. H. Yang, and B. Liu, ACS Catal. 8, 1748 (2018). doi: 10.1021/acscatal.7b03964
|
[3] |
Z. Alipour, V. B. Borugadda, H. Wang, and A. K. Dalai, Chem. Eng. J. 452, 139416 (2022). doi: 10.1016/j.cej.2022.139416
|
[4] |
Y. Liu, F. X. Lu, Y. Tang, M. Y. Liu, F. F. Tao, and Y. Zhang, Appl. Catal. B 261, 118219 (2020). doi: 10.1016/j.apcatb.2019.118219
|
[5] |
D. Neumann and G. Veser, AIChE J. 51, 210 (2005). doi: 10.1002/aic.10284
|
[6] |
M. C. Tang, L. Xu, and M. H. Fan, Appl. Energ. 151, 143 (2015). doi: 10.1016/j.apenergy.2015.04.017
|
[7] |
K. J. Warren and J. R. Scheffe, J. Phys. Chem. C 123, 13208 (2019). doi: 10.1021/acs.jpcc.9b01352
|
[8] |
J. J. Huang, W. Liu, W. T. Hu, I. Metcalfe, Y. H. Yang, and B. Liu, Appl. Energ. 236, 635 (2019). doi: 10.1016/j.apenergy.2018.12.029
|
[9] |
A. Shafiefarhood, N. Galinsky, Y. Huang, Y. G. Chen, and F. X. Li, ChemCatChem 6, 790 (2014). doi: 10.1002/cctc.201301104
|
[10] |
Y. Kang, M. Tian, C. Huang, J. Lin, B. Hou, X. Pan, L. Li, A. I. Rykov, J. Wang, and X. J. Wang, ACS Catal. 9, 8373 (2019). doi: 10.1021/acscatal.9b02730
|
[11] |
J. Adanez, A. Abad, F. Garcia-Labiano, P. Gayan, and L. F. de Diego, Prog. Energy Combust. Sci. 38, 215 (2012). doi: 10.1016/j.pecs.2011.09.001
|
[12] |
Y. Kang, M. Tian, Y. H. Wang, Y. T. Wang, C. D. Huang, Y. Y. Zhu, L. Li, G. J. Wang, and X. D. Wang, ACS Sustainable Chem. Eng. 6, 12884 (2018). doi: 10.1021/acssuschemeng.8b02262
|
[13] |
L. B. Yan, C. J. Lim, G. X. Yue, B. Z. Fang, B. S. He, and J. R. Grace, Thermochim. Acta 648, 52 (2017). doi: 10.1016/j.tca.2016.12.003
|
[14] |
Q. Zafar, T. Mattisson, and B. Gevert, Ind. Eng. Chem. Res. 44, 3485 (2005). doi: 10.1021/ie048978i
|
[15] |
C. F. Lin, W. Qin, and C. Q. Dong, Chem. Eng. J. 301, 257 (2016). doi: 10.1016/j.cej.2016.04.136
|
[16] |
L. Huang, M. C. Tang, M. H. Fan, and H. S. Cheng, Appl. Energ. 159, 132 (2015). doi: 10.1016/j.apenergy.2015.08.118
|
[17] |
Y. Y. Chen, M. Guo, M. Kim, Y. Liu, L. Qin, T. L. Hsieh, and L. S. Fan, Chem. Eng. J. 406, 126729 (2021). doi: 10.1016/j.cej.2020.126729
|
[18] |
H. X. Zhang, Z. Q. Huang, B. Yang, and C. R. Chang, Chem. Eng. Sci. 262, 118041 (2022). doi: 10.1016/j.ces.2022.118041
|
[19] |
Y. Kang, M. Tian, C. D. Huang, J. Lin, B. L. Hou, X. L. Pan, L. Li, A. I. Rykov, J. H. Wang, and X. D. Wang, ACS Catal. 9, 8373 (2019). doi: 10.1021/acscatal.9b02730
|
[20] |
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). doi: 10.1103/PhysRev.140.A1133
|
[21] |
G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). doi: 10.1016/0927-0256(96)00008-0
|
[22] |
J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). doi: 10.1103/PhysRevB.46.6671
|
[23] |
J. White and D. M. Bird, Phys. Rev. B 50, 4954 (1994). doi: 10.1103/PhysRevB.50.4954
|
[24] |
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). doi: 10.1103/PhysRevB.50.17953
|
[25] |
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). doi: 10.1103/PhysRevB.59.1758
|
[26] |
J. J. Tang and B. Liu, J. Phys. Chem. C 120, 6642 (2016). doi: 10.1021/acs.jpcc.6b00374
|
[27] |
S. Dudarev, G. Botton, S. Savrasov, C. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). doi: 10.1103/PhysRevB.57.1505
|
[28] |
G. Rollmann, A. Rohrbach, P. Entel, and J. Hafner, Phys. Rev. B 69, 165107 (2004). doi: 10.1103/PhysRevB.69.165107
|
[29] |
A. Kiejna and T. Pabisiak, J. Phys. Chem. C 117, 24339 (2013). doi: 10.1021/jp406946s
|
[30] |
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). doi: 10.1063/1.3382344
|
[31] |
J. W. Bennett, X. Huang, Y. Fang, D. M. Cwiertny, V. H. Grassian, and S. E. Mason, J. Phys. Chem. C 123, 6450 (2019). doi: 10.1021/acs.jpcc.8b08675
|
[32] |
R. Blake, R. Hessevick, T. Zoltai, and L. W. Finger,Am. Miner. 51, 123 (1966).
|
[33] |
C. S. Lo, K. S. Tanwar, A. M. Chaka, and T. P. Trainor, Phys. Rev. B 75, 075425 (2007). doi: 10.1103/PhysRevB.75.075425
|
[34] |
L. Bengtsson, Phys. Rev. B 59, 12301 (1999). doi: 10.1103/PhysRevB.59.12301
|
[35] |
G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999). doi: 10.1063/1.480097
|
[36] |
B. J. Berne, G. Ciccotti, and D. F. Coker, Classical and Quantum Dynamics in Condensed Phase Simulations: Proceedings of the International School of Physics, World Scientific, (1998).
|
[37] |
V. Wang, N. Xu, J. C. Liu, G. Tang, and W. T. Geng, Comput. Phys. Commun. 267, 108033 (2021). doi: 10.1016/j.cpc.2021.108033
|
[38] |
V. L. Deringer, A. L. Tchougréeff, and R. Dronskowski, J. Phys. Chem. A 115, 5461 (2011). doi: 10.1021/jp202489s
|
[39] |
R. Nelson, C. Ertural, J. George, V. L. Deringer, G. Hautier, and R. Dronskowski, J. Comput. Chem. 41, 1931 (2020). doi: 10.1002/jcc.26353
|
[40] |
R. Bader, Chem. Rev. 91, 893 (1991). doi: 10.1021/cr00005a013
|
[41] |
Y. Zhu, S. Lin, W. Gao, M. Zhang, C. Yang, P. Feng, C. Xu, and Z. L. Wang, ACS Appl. Mater. Interfaces 13, 35795 (2021). doi: 10.1021/acsami.1c09248
|
[42] |
M. Rioult, D. Stanescu, E. Fonda, A. Barbier, and H. Magnan, J. Phys. Chem. C 120, 7482 (2016). doi: 10.1021/acs.jpcc.6b00552
|
[43] |
C. Dong, S. Sheng, W. Qin, Q. Lu, Y. Zhao, X. Wang, and J. J. Zhang, Appl. Surf. Sci. 257, 8647 (2011). doi: 10.1016/j.apsusc.2011.05.042
|
[44] |
W. Qin, Y. Wang, C. Dong, J. Zhang, Q. Chen, and Y. P. Yang, Appl. Surf. Sci. 282, 718 (2013). doi: 10.1016/j.apsusc.2013.06.041
|
[45] |
Y. Liu, L. Qin, Z. Cheng, J. W. Goetze, F. Kong, J. A. Fan, and L. S. Fan, Nat. Commun. 10, 1 (2019). doi: 10.1038/s41467-018-07882-8
|
[46] |
E. R. Monazam, R. W. Breault, R. Siriwardane, G. Richards, and S. Carpenter, Chem. Eng. J. 232, 478 (2013). doi: 10.1016/j.cej.2013.07.091
|
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