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Acta Phys. Chim. Sin.  2012, Vol. 28 Issue (01): 51-57    DOI: 10.3866/PKU.WHXB20122851
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Adsorption Properties of CO Molecules on Pt/t-ZrO2(101) Surfaces
MAN Mei-Ling1, LU Chun-Hai2, CHEN Wen-Kai1, LI Yi1, ZHANG Yong-Fan1
1. State Key Laboratory Breeding Base of Photocatalysis, Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China;
2. College of Nuclear Technology and Automation Engineering, Chengdu University of Technology, Chengdu 610059, P. R. China
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Abstract  We studied the adsorption of CO molecules on perfect and Pt-adsorbed t-ZrO2(101) surfaces using a periodic slab model by PW91 of generalized gradient approximation (GGA) within the framework of density functional theory. The results indicated that the second sub-surface oxygen and the second bridge sites are the most stable adsorbed sites for CO and Pt on the ZrO2(101) surface, respectively. When the coverage is 0.25 ML (monolayer) the most stable models were obtained with adsorption energies of 56.2 and 352.7 kJ·mol-1. The most stable model of CO adsorbed on the Pt/t-ZrO2(101) surface was obtained by C-end adsorption with an adsorption energy of 323.8 kJ·mol-1. We considered vibrational frequency calculations, density of states and the Mulliken population of the adsorption systems before and after adsorption and these were compared for CO and Pt adsorption onto the ZrO2 surface. The results indicate that the C―O bond length of 0.1161 nm after adsorption at the C-end is elongated compared with the 0.1141 and 0.1136 nm of free and adsorbed on ZrO2. The vibrational frequency of CO at 2018 cm-1 is red-shifted compared with free CO. CO has some positive charge after adsorption and charge transfer is predominantly by the π back-donation bonding mechanism of the Pt 5d→CO 2π orbital.

Key wordsDensity functional theory      Tetragonal zirconia      CO      Adsorption      Pt     
Received: 25 August 2011      Published: 30 September 2011
MSC2000:  O641  
Fund:  

The project was supported by the National Natural Science Foundation of China (90922022) and New Century Excellent Talents Program in University of Fujian Province, China (HX2006-103).

Corresponding Authors: CHEN Wen-Kai     E-mail: qc2008@fzu.edu.cn
Cite this article:

MAN Mei-Ling, LU Chun-Hai, CHEN Wen-Kai, LI Yi, ZHANG Yong-Fan. Adsorption Properties of CO Molecules on Pt/t-ZrO2(101) Surfaces. Acta Phys. Chim. Sin., 2012, 28(01): 51-57.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20122851     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2012/V28/I01/51

(1) Zou, H. B.; Chen, S. Z.; Liu, Z. L.; Lin,W. M. Int. J. Hydrog. Energy 2009, 34, 9324.
(2) Kim, H. Y.; Han, S. S.; Ryu, J. H.; Lee, H. M. J. Phys. Chem. C 2010, 114, 3156.
(3) Igarashi, H.; Fujino, T.;Watanabe, M. J. Electroanal. Chem. 1995, 391, 119.
(4) Dekkers, M. A. P.; Lippits, M. J.; Nieuwenhuys, B. E. Catal. Lett. 1998, 56 (4), 195.
(5) Rupprechter, G.; Dellwig, T.; Unterhalt, H. J. Phys. Chem. B 2001, 105 (18), 3797.
(6) Hadjiivanov, K.; Kn?zinger, H.; Mihaylov, M. J. Phys. Chem. B 2002, 106 (10), 2618.
(7) Shaikhutdinov, S. K.; Meyer, R.; Naschitzki, M. Catal. Lett. 2003, 86 (4), 211.
(8) Chen, J. G.; Xiang, H.W.; Dong, Q. N.;Wang, X. Z.; Sun, Y. H. Acta Phys. -Chim. Sin. 2001, 17 (2), 161. [陈建刚, 相宏伟, 董庆年, 王秀芝, 孙予罕. 物理化学学报, 2001, 17 (2), 161.]
(9) Chen, Y. Q.; Gong, M. C.; Zhu, X. H.; Ming, H.; Tang, S. H. Acta Phys. -Chim. Sin. 2002, 23 (4), 715. [陈耀强, 龚茂初, 祝小红, 明虹, 唐水花. 高等学校化学学报, 2002, 23 (4), 715.]
(10) Jia, Y. X.; Guo, X. Y. Acta Phys. -Chim. Sin. 2005, 21 (3), 306. [贾玉香, 郭向云. 物理化学学报, 2005, 21 (3), 306.]
(11) Li, P. Chem. Res. Appl. 2005, 17 (6), 741. [李平. 化学研究与应用, 2005, 17 (6), 741.]
(12) Nygren, M. A.; Pettersson, L. G. M. J. Chem. Phys. 1996, 105 (20), 9339.
(13) Koper, M. T.; Shubina, T. E.; Van Santen, R. A. J. Phys. Chem. B 2002, 106 (3), 686.
(14) Bredow, T. J. Phys. Chem. B 2002, 106 (28), 7053.
(15) Orita, H.; Inada, Y. J. Phys. Chem. B 2005, 109 (47), 22469.
(16) Zhou, J.; Li, Z. H.;Wang,W. N.; Fan, K. N. J. Phys. Chem. A 2006, 110 (22), 7167.
(17) Dholabhai, P. P.; Ray, A. K. Phys. Scr. 2007, 75, 506.
(18) Seebauer, E. G.; Kong, A. C. F.; Schmidt, L. D. J. Vac. Sci. Technol. A 1987, 5 (4-1), 464.
(19) Yeo, Y. Y.; Vattuone, L.; King, D. A. J. Chem. Phys. 1997, 106 (1), 392.
(20) Wasileski, S. A.; Koper, M. T. M.;Weaver, M. J. J. Phys. Chem. B 2001, 105 (17), 3518.
(21) Doll, K. Surf. Sci. 2004, 573 (3), 464.
(22) Olsen, R. A.; Philipsen, P. H. T.; Baerends, E. J. J. Chem. Phys. 2003, 119 (8), 4522.
(23) Panagiotopoulou, P.; Christodoulakis, A.; Kondarides, D. I.; Boghosian, S. J. Catal. 2006, 240 (2), 114.
(24) Srinivasan, R.; Davis, B. H. Catal. Lett. 1992, 14 (2), 165.
(25) Dang, Z.; Anderson, B. G.; Amenomiya, Y.; Morrow, B. A. J. Phys. Chem. 1995, 99 (39), 14437.
(26) Tanabe, K. Mater. Chem. Phys. 1985, 13 (3-4), 347.
(27) Tanabe, K.; Misono, M.; Ono, Y.; Hattori, H. Stud. Surf. Sci. Catal. 1989, 51, 1.
(28) Jiang, L.;Wang, G. C.; Guan, N. J.;Wu, Y.; Cai, Z. S.; Pan, Y. M.; Zhao, X. Z.; Huang,W.; Li, Y.W.; Sun, Y. H.; Zhong, B. Acta Phys. -Chim. Sin. 2003, 19 (5), 393. [江凌, 王贵昌, 关乃佳, 吴杨, 蔡遵生, 潘荫明, 赵学庄, 黄伟, 李永旺, 孙予罕, 钟炳. 物理化学学报, 2003, 19 (5), 393.]
(29) Ren, Y. P.; Lu, Y. X.; Lou, Q. Acta Phys. -Chim. Sin. 2007, 23 (11), 1728. [任云鹏, 鲁玉祥, 娄琦. 物理化学学报, 2007, 23 (11), 1728.]
(30) Lyncha, M.; Hu, P. Surf. Sci. 2000, 458 (1-3), 1.
(31) Yamagishi, S.; Fujimoto, T.; Inada, Y.; Orita, H. J. Phys. Chem. B 2005, 109, 8899.
(32) Martin, R.; Gardner, P.; Bradshaw, A. M. Surf. Sci. 1995, 342, 69.
(33) Banholzer,W. F.; Parise, R. E.; Masel, R. I. Surf. Sci. 1985, 155 (2-3), 653.
(34) Anez, R.; Sierraalta, A.; Martorell, G. J. Mol. Struct. 2009, 900, 59.
(35) Maseras, F.; Morokuma, K. J. Comp. Chem. 1995, 16 (9), 1170.
(36) Dilara, P. A.; Vohs, J. M. J. Phys. Chem. 1995, 99 (47), 17259.  
(37) Zhu, X.; Xie, Y.; Liu, C. J.; Zhang, Y. P. J. Mol. Catal. A 2008, 282 (1-2), 67.  
(38) Graf, P. O.; de Vlieger, D. J. M.; Mojet, B. L.; Lefferts, L. J. Catal. 2009, 262 (2), 181.
(39) Mitterdorfer, A.; Gauckler, L. J. Solid State Ionics 1999, 117 (3-4), 187.
(40) Bitter, J. H.; Seshan, K.; Lercher, J. A. J. Catal. 1997, 171 (1), 279.
(41) Bitter, J. H.; Seshan, K.; Lercher, J. A. Top. Catal. 2000, 10 (3-4), 295.
(42) Hofmann, A.; Clark, S. J.; Oppel, M.; Hahndorfk, I. Phys. Chem. Chem. Phys. 2002, 4, 3500.
(43) Delly, B. J. Chem. Phys. 1990, 92 (1), 508.
(44) Delly, B. J. Chem. Phys. 2000, 113 (18), 7756.
(45) Delly, B. J. Phys. Chem. 1996, 100, 6107.
(46) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46 (11), 6671.
(47) Lide, D. CRC Handbook of Chemistry and Physics. CRC Press: Boca Raton, 2003; 9-20.
(48) Ma, Z. Y.; Yang, C.;Wei,W.; Li,W. H.; Sun, Y. H. J. Mol. Catal. A: Chem. 2005, 227, 119.
(49) Yang, Y. L.; Chen,W. K.; Guo, X. L, Y.; Zhang, Y. F. Chin. J. Struct. Chem. 2010, 29 (7), 1021.
(50) Nibbelke, R. H.; Campman, M. A. J.; Hoebink, J. H. B. J.; Marin, G. B. J. Catal. 1997, 171 (2), 358.
(51) Herz, R. K.; Marin, S. P. J. Catal. 1980, 65, 281.
(52) Oh, H.; Fisher, G. B.; Carpenter, J. E.; Goodman, D.W. J. Catal. 1986, 100, 360.
(53) Yeo, Y. Y.; Vattuone, L.; King, D. A. J. Chem. Phys. 1997, 106, 1990.
(54) Chafik, T.; Dulaurent, O.; Gass, J. L.; Bianchi, D. J. Catal. 1998, 179, 503.
(55) Dulaurent, O.; Chandes, K.; Bouly, C.; Bianchi, D. J. Catal. 1999, 188, 237.
(56) Dulaurent, O.; Bianchi, D. Appl. Catal. A 2000, 196, 271.
(57) Eichler, A. Phys. Rev. B 2003, 68, 205408.
(58) Dulaurent, O.; Bianchi, D. Appl. Catal. A 2001, 207 (1-2), 211.
(59) Bleakley, K.; Hu, P. J. Am. Chem. Soc. 1999, 121, 7644.
(60) Pan, D. A.; Zhao, C. D.; Zheng, Z. X. Structures of Matters, 2nd ed.; Higher Education Press: Beijing, 1989; 200 [潘道皑, 赵成大, 郑载兴. 物质结构. 北京: 高等教育出版社, 1989: 200]
(61) Sun, B. Z.; Chen,W. K.; Zheng, J. D.; Lu, C. H. Appl. Surf. Sci. 2008, 255 (5), 3141.
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