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Coadsorption of gold with chlorine on CeO2 (111) surfaces: A first principles study |
| Lu Zhan-Sheng (路战胜)a, He Bing-Ling (赫丙玲)b, Ma Dong-Wei (马东伟)c, Yang Zong-Xian (杨宗献)a |
a College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China;
b Department of Physics and Electronic Engineering, Xinxiang University, Xinxiang 453003, China;
c School of Physics, Anyang Normal University, Anyang 455000, China |
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Abstract To investigate the effects of chlorine on the Au/ceria catalysts, the adsorption of gold or chlorine and their coadsorpiton on the stoichiometric and partially reduced CeO2 (111) surfaces are studied from the first principles. It is found that the adsorption of Au is significantly enhanced by the chlorine preadsorption on the stoichiometric CeO2 (111) surface; while on the partially reduced CeO2 (111) surface, the preadsorbed chlorine inhabits the oxygen vacancy (which is the preferred adsorption site for gold), leading to a CeOCl phase and the dramatical weakening of the Au adsorption. Therefore, chlorine on the CeO2 (111) surface can affect the Au adsorption thus the activity of the Au/CeO2 catalyst.
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Received: 14 April 2014
Revised: 23 August 2014
Accepted manuscript online:
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PACS:
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68.35.-p
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(Solid surfaces and solid-solid interfaces: structure and energetics)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174070, 51401078, and 11147006), the China Postdoctoral Science Foundation (Grant No. 2012M521399), the Postdoctoral Research Sponsorship in Henan Province, China (Grant No. 2011038), and the Foundation for the Key Young Teachers of Henan Normal University and Start-up Foundation for Doctors of Henan Normal University, China. |
Corresponding Authors:
Yang Zong-Xian
E-mail: yzx@henannu.edu.cn
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Cite this article:
Lu Zhan-Sheng (路战胜), He Bing-Ling (赫丙玲), Ma Dong-Wei (马东伟), Yang Zong-Xian (杨宗献) Coadsorption of gold with chlorine on CeO2 (111) surfaces: A first principles study 2015 Chin. Phys. B 24 026801
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| [1] |
Guzman J, Carrettin S and Corma A 2005 J. Am. Chem. Soc. 127 3286
|
| [2] |
Park E D 2006 Studies in Surface Science and Catalysis (Amsterdam: Elsevier) pp. 321-324
|
| [3] |
Chen Y, Cheng J, Hu P and Wang H 2008 Surf. Sci. 602 2828
|
| [4] |
Avgouropoulos G, Papavasiliou J, Tabakova T and Idakiev V 2006 T Ioannides Chem. Eng. J. 124 41
|
| [5] |
Park E D, Lee D and Lee H C 2009 Catal. Today 139 280
|
| [6] |
Liu Z, Jenkins S J and King D A 2005 Phys. Rev. Lett. 94 196102
|
| [7] |
Zhang C, Michaelides A and Jenkins S J 2011 Phys. Chem. Chem. Phys. 13 22
|
| [8] |
Zhou Y, Lawrence N J, Wang L, Kong L, Wu T, Liu J, Gao Y, Brewer J R, Lawrence V K, Sabirianow R F, Soo Y, Zeng X, Dowben P A, Mei W and Cheung C L 2013 Angew. Chem. Int. Ed. 52 6936
|
| [9] |
Ghosh P, Camellone M F and Fabris S 2013 J. Phys. Chem. Lett. 4 2256
|
| [10] |
Longo A, Liotta L F, Pantaleo G, Giannici F, Venezia A M and Martorana A 2012 J. Phys. Chem. C 116 2960
|
| [11] |
Ta N, Liu J, Chenna S, Crozier P A, Li Y, Chen A and Shen W 2012 J. Am. Chem. Soc. 134 20585
|
| [12] |
Camellone M F and Fabris S 2009 J. Am. Chem. Soc. 131 10473
|
| [13] |
Shapovalov V and Metiu H 2007 J. Catal. 245 205
|
| [14] |
Zhang C, Michaelides A, King D A and Jenkins S J 2009 J. Phys. Chem. C 113 6411
|
| [15] |
Vindigni F, Manzoli M, Damin A, Tabakova T and Zecchina A 2011 Chem.-Eur. J. 17 4356
|
| [16] |
Tabakova T, Boccuzzi F, Manzoli M and Andreeva D 2003 Appl. Catal. A: Gen. 252 385
|
| [17] |
Lu J, Gao H, Shaikhutdinov S and Freund H J 2007 Catal. Lett. 114 8
|
| [18] |
Wang J and Hammer B 2006 Phys. Rev. Lett. 97 136107
|
| [19] |
Jiang D, Overbury S H and Dai S 2011 J. Phys. Chem. Lett. 2 1211
|
| [20] |
Brown M A, Fujimori Y, Ringleb F, Shao X, Stavale F, Nilius N, Sterrer M and Freund H J 2011 J. Am. Chem. Soc. 133 10668
|
| [21] |
Zhang R, Wang B, Liu H and Ling L 2011 J. Phys. Chem. C 115 19811
|
| [22] |
Moreau F, Bond G C and Taylor A O 2005 J. Catal. 231 105
|
| [23] |
Haruta M 2004 J. New Mater. Electrochem. Systems 7 163
|
| [24] |
Fu Q, Saltsburg H and Stephanopoulos M F 2003 Science 301 935
|
| [25] |
Arena F, Famulari P, Trunfio G, Bonura G, Frusteri F and Spadaro L 2006 Appl. Catal. B-Environ. 66 81
|
| [26] |
Haruta M 2002 CATTECH 6 102
|
| [27] |
Hugon A, Kolli N E and Louis C 2010 J. Catal. 274 239
|
| [28] |
Wootsch A, Descorme C, Duprez D 2004 J. Catal. 225 259
|
| [29] |
Huang Y, Wang A, Li L, Wang X and Zhang T 2010 Catal. Comm. 11 1090
|
| [30] |
Broqvist P, Molina L M, Grönbeck H and Hammer B 2004 J. Catal. 227 217
|
| [31] |
Zhang C, Liu L, Cui X, Zheng L, Deng Y and Shi F 2013 Sci. Rep. 3 1503
|
| [32] |
Kresse G and Hafner J 1993 Phys. Rev. B 47 558
|
| [33] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
| [34] |
Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
|
| [35] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
| [36] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [37] |
Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
|
| [38] |
Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
|
| [39] |
Castleton C W M, Kullgren J and Hermansson K 2007 J. Chem. Phys. 127 244704
|
| [40] |
Castellani N J, Branda M M, Neyman K M and Illas F 2009 J. Phys. Chem. C 113 4948
|
| [41] |
Hernández N C, Ricardo Grau-Crespo, Leeuw N H D and Sanz J F 2009 Phys. Chem. Chem. Phys. 11 5246
|
| [42] |
Zhang C, Michaelides A, King D A and Jenkins S J 2008 J. Chem. Phys. 129 194708
|
| [43] |
Tang Y, Zhang H, Cui L, Ouyang C, Shi S, Tang W, Li H and Chen L 2012 J. Power Sources 197 28
|
| [44] |
Branda M M, Hernaández N C, Sanz J F and Illas F 2010 J. Phys. Chem. C 114 1934
|
| [45] |
Henkelman G, Arnaldsson A and Jónsson H 2006 Comput. Mater. Sci. 36 354
|
| [46] |
Fajardie F, Tempere O, Manoli J M, Mariadassou G D and Blanchard G 1998 J. Chem. Soc. Faraday Trans. 94 3727
|
| [47] |
Kępiński L and Okal J 2000 J. Catal. 192 48
|
| [48] |
Farra R, Girgsdies F, Frandsen W, Hashagen M, Schlögl R and Teschner D 2013 Catal. Lett. 143 1012
|
| [49] |
Amrute A P, Mondelli C, Moser M, Leruth G N, López N, Rosenthal D, Farra R, Schuster M E, Teschner D, Schmidt T and Ramírez J P 2012 J. Catal. 286 287
|
| [50] |
Vogtenhuber D, Podloucky R, Redinger J, Hebenstreit E L D, Hebenstreit W and Diebold U 2002 Phys. Rev. B 65 125411.
|
| [51] |
Ménétrey M, Markovits A and Minot C 2004 Surf. Sci. 566 693
|
| [52] |
Hu Z and Metiu H 2012 J. Phys. Chem. C 116 6664
|
| [53] |
Evans C J and Gerry M C L 2000 J. Mol. Spectrosc. 203 105
|
| [54] |
Wu X, Xie H, Qin Z, Tan K, Tang Z and Lu X 2011 J. Phys. Chem. A 115 6321
|
| [55] |
Teng B, Wu F, Huang W, Wen X, Zhao L and Luo M 2012 ChemPhysChem 13 1261
|
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