| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
A density functional theory study on the adsorption of CO and O2 on Cu-terminated Cu2O (111) surface |
| Li Min(李敏)a), Zhang Jun-Ying(张俊英) a)† Zhang Yue(张跃)b), and Wang Tian-Min(王天民)a) |
a. Key Laboratory of Micro-nano Measurement, Manipulation and Physics (Ministry of Education), Department of Physics, Beihang University, Beijing 100191, China;
b. School of Materials Science and Engineering, Beihang University, Beijing 100191, China |
|
|
|
|
Abstract The adsorptions of CO and O2 molecules individually on the stoichiometric Cu-terminated Cu2O (111) surface are investigated by first-principles calculations on the basis of the density functional theory. The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of -1.69 eV, whereas the O2 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cu1 site, and has an adsorption energy of -1.97 eV. From the analysis of density of states, it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate. The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption, and overlaps substantially with bands of the adsorbed CO molecule. There is a broadening of the 2π orbital of the O2 molecule because of its overlapping with the Cu 3d orbital, indicating that strong 3d-2π interactions are involved in the chemisorption of the O2 molecule on the surface.
|
Received: 20 October 2011
Revised: 29 November 2011
Accepted manuscript online:
|
|
PACS:
|
73.20.At
|
(Surface states, band structure, electron density of states)
|
| |
73.20.-r
|
(Electron states at surfaces and interfaces)
|
| |
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
|
| Fund: Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA03 Z428), the National Natural Science Foundation of China (Grant No. 50872005), the National Basic Research Program of China (Grant No. 2007CB613306), and the Innovation Foundation of BUAA for Ph. D. Graduates. |
Corresponding Authors:
Zhang Jun-Ying
E-mail: zjy@buaa.edu.cn
|
Cite this article:
Li Min(李敏), Zhang Jun-Ying(张俊英) Zhang Yue(张跃), and Wang Tian-Min(王天民) A density functional theory study on the adsorption of CO and O2 on Cu-terminated Cu2O (111) surface 2012 Chin. Phys. B 21 067302
|
| [1] |
Hara M, Kondo T, Komoda M, Ikeda S, Shinohara K, Tanaka A, Kondo J N and Domen K 1998 Chem. Commun. 3 357
|
| [2] |
Zhang Y G, Ma L L, Li J L and Yu Y 2007 Environ. Sci. Technol. 41 6264
|
| [3] |
Li J L, Liu L, Yu Y, Tang Y W, Li H L and Du F P 2004 Electrochem. Commun. 6 940
|
| [4] |
Zheng Z Z and Huang B 2009 J. Phys. Chem. C 113 14448
|
| [5] |
Xu H L, Wang W Z and Zhu W J 2006 Phys. Chem. B 110 13829
|
| [6] |
Goniakowski J, Finochi F and Noguera C 2008 Rep. Prog. Phys. 71 01 6501
|
| [7] |
Schulz K H and Cox D F 1991 Phys. Rev. B 43 1610
|
| [8] |
Islam M M, Diawara B, Maurice V and Marcus P 2009 Surf. Sci. 603 2087
|
| [9] |
Kunze J, Maurice V, Klein L H, Strehblow H H and Marcus P 2001 J. Phys. Chem. B 105 4263
|
| [10] |
Strehblow H H, Maurice V and Marcus P 2001 Electrochimica. Acta 46 3755
|
| [11] |
Islam M M, Diawara B, Maurice V and Marcus P 2009 J. Mol. Struct.: Theochem 903 41
|
| [12] |
Vissokov G P 2004 Catal. Today 89 213
|
| [13] |
Vissokov G P 2004 Catal. Today 89 223
|
| [14] |
Sun B Z, Chen W K, Zheng J D and Lu C H 2008 Appl. Surf. Sci. 255 3141
|
| [15] |
Casarin M, Maccato C and Vittadini A 1997 Chem. Phys. Lett. 280 53
|
| [16] |
Casarin M and Vittadini A 1997 Surf. Sci. 387 L1079
|
| [17] |
Bredow T, Marquez A M and Pacchioni G 1999 Surf. Sci. 430 137
|
| [18] |
Soon A, Sohnel T and Idriss H 2005 Surf. Sci. 579 131
|
| [19] |
Sun B Z, Chen W K, Wang X and Lu C H 2008 Chin. J. Inorg. Chem. 24 340
|
| [20] |
Zhang R G, Liu H Y, Zheng H Y, Ling L X, Li Z and Wang B J 2011 Appl. Surf. Sci. 257 4787
|
| [21] |
Zuo Z J, Huang W, Han P D and Li Z H 2010 Appl. Surf. Sci. 256 2357
|
| [22] |
Zhang R G, Wang B J and Ling L X 2010 Appl. Surf. Sci. 257 1175
|
| [23] |
Casarin M, Maccato C, Vigato N and Vittadini A 1999 Appl. Surf. Sci. 142 164
|
| [24] |
Casarin M, Macato C and Vittadini A 1999 Chem. Phys. Lett. 300 403
|
| [25] |
Sun B Z, Chen W K, Wang X and Lu C H 2007 Appl. Surf. Sci. 253 7501
|
| [26] |
Chen Y H, Du R, Zhang Z L, Wang W C, Zhang C R, Kang L and Luo Y C 2010 Acta Phys. Sin. 60 086801 (in Chinese)
|
| [27] |
Li Q, Fan G H, Xiong W P and Zhang Y 2010 Acta Phys. Sin. 59 4170 (in Chinese)
|
| [28] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [29] |
Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
|
| [30] |
Perdew J P, Ruzsinszky A, Tao J, Staroverov V N, Scuseria G E and Csonka G I 2005 J. Chem. Phys. 123 62201
|
| [31] |
Perdew J P, Burke K and Wang Y 1996 Phys. Rev. B 54 16533
|
| [32] |
Milman V, Winkler B, White J A, Pickard C J and Payne M C 2000 Int. J. Quantum Chem. 77 895
|
| [33] |
Ruiz E, Alvarez S, Alemany P and Evarestov R A 1997 Phys. Rev. B 56 7189
|
| [34] |
Werner A and Hochheimer H D 1982 Phys. Rev. B 25 5929
|
| [35] |
Makov G and Payne M C 1995 Phys. Rev. B 51 4014
|
| [36] |
Neugebauer J and Scheffler M 1992 Phys. Rev. B 46 16067
|
| [37] |
Li M, Zhang J Y, Zhang Y, Zhang G F and Wang T M 2011 Appl. Surf. Sci. 257 10710
|
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
