Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia

高等学校化学研究 ›› 2010, Vol. 26 ›› Issue (3): 460-464.

Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia

SHEN Pei-jun*, DING Wei-zhong, ZHOU Yu-ding and HUANG Shao-qing

Department of Materials Science and Engineering, Shanghai University, Shanghai 200072, P. R. China

收稿日期:2009-04-07 修回日期:2009-09-25 出版日期:2010-05-25 发布日期:2010-07-27
通讯作者: SHEN Pei-jun. E-mail: shenpeijun@shu.edu.cn
基金资助:
Supported by the National Hi-tech Research and Development Program of China(No.2006AA11A189), the Key Project of Science and Technology Committee of Shanghai(No.06DZ12212) and the Project of National Engineering Research Center of Advanced Steely Technology(No.050209).

Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia

SHEN Pei-jun*, DING Wei-zhong, ZHOU Yu-ding and HUANG Shao-qing

Department of Materials Science and Engineering, Shanghai University, Shanghai 200072, P. R. China

Received:2009-04-07 Revised:2009-09-25 Online:2010-05-25 Published:2010-07-27
Contact: SHEN Pei-jun. E-mail: shenpeijun@shu.edu.cn
Supported by:
Supported by the National Hi-tech Research and Development Program of China(No.2006AA11A189), the Key Project of Science and Technology Committee of Shanghai(No.06DZ12212) and the Project of National Engineering Research Center of Advanced Steely Technology(No.050209).

摘要/Abstract

摘要：

The electronic structure of (001) polar surface of cubic zirconia was studied by GGA(WC) approximation. We found the cubic lattice near (001) surface showed an intensive tendency to transfer to tetragonal lattice. The metallic state appeared on both the terminations. For O-termination, some O_2p states were vacated and hole carriers concentrated on surface oxygen-ions. For Zr-termination, some Zr_4d states became partial occupied for the loss of O_2p states. We observed the hole states were mainly localized at the corresponding ions on surface for both the terminations, while the charge states on Zr-termination were dispersed on surface.

关键词: Polar surface; Electronic structure; Hole/charge distribution; Cataylsis

Abstract:

Key words: Polar surface; Electronic structure; Hole/charge distribution; Cataylsis

SHEN Pei-jun*, DING Wei-zhong, ZHOU Yu-ding and HUANG Shao-qing. Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia[J]. 高等学校化学研究, 2010, 26(3): 460-464.

SHEN Pei-jun*, DING Wei-zhong, ZHOU Yu-ding and HUANG Shao-qing. Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia[J]. Chemical Research in Chinese Universities, 2010, 26(3): 460-464.

参考文献

[1] Walter E. J., Lewis S. P., Rappe A. M., Surf. Sci., 2001, 495, 44
[2] Zhu J., Rahuman M. S. M. M., van Ommen J. G., et al., Appl. Catal. A, 2004, 259, 95
[3] Zhu J., van Ommen J. G., Lefferts L., J. Catal., 2004, 225, 388
[4] Zhu J., van Ommen J. G., Knoester J. G., et al., J. Catal., 2005, 230, 291
[5] Zhu J., Alberstsma S., van Ommen J. G., et al., J. Phys. Chem. B, 2005, 109, 9550
[6] Alcock C. B., Mater. Sci. Res., 1975, 10, 419
[7] Munoz M. C., Gallego S., Beltran J. I., J. Cerda, Surface Science Reports, 2006, 61, 303
[8] Wang H., Zhang X., Xu B. Q., J. Phys. Chem. B, 2005, 109, 9678
[9] Wang L. C., Liu Q., Chen M., et al., J. Phys. Chem. C, 2007, 111, 16549
[10] Wei J. M., Xu B. Q., Li J. L., et al., Applied Catalysis A: General, 2000, 196, 167
[11] Hoffmann R., Solid and Surfaces: A Chemist's View of Bonding in Extended Structures, VCH, New York, 1988
[12] Richard A. H., Clayton V. M., Bingwen Y., et al., Am Lab., 2005, 37, 22
[13] Gellings P. J., Bouwmeester H. J. M., Catalysis Today, 2000, 58, 1
[14] Morterra C., Cerrato G., Ferroni L., et al., Appl. Surf. Sci., 1993, 257, 65
[15] Gateshki M., Petkov V., Williams G., et al., Phys. Rev. B, 2005, 71, 224107
[16] Schwarz K., Blaha P., Comput. Mater. Sci., 2003, 28, 259
[17] Blaha P., Schwarz K., Madsen G. K. H., et al., WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna, Austria, 2001
[18] Tran F., Laskowski R., Blaha P., et al., Phys. Rev. B, 2007, 75, 115131
[19] Aldebert P., Traverse J. P., J. Am. Ceram. Soc., 1985, 68, 34
[20] Králik B., Chang E. K., Louie S., Phys. Rev B, 1998, 57, 7027
[21] Jomard G., Petit T., Pasturel A., et al., Phys. Rev. B, 1999, 59, 4044
[22] Dash L. K., Vast N., Baranek P., et al., Reining, Phys. Rev., 2004, B70, 245116
[23] Shustorovich E., Sellers H., Surface Science Reports, 1998, 31, 19

Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia

Electronic Structure and Catalysis on (001) Polar Surface of Cubic Zirconia

PDF (PC)

可视化

被引次数

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 0

编辑推荐

Metrics

本文评价