Effect of halogen atoms (Cl, Br, I) on the structure and catalytic behavior of Ag(111) surface: a density functional theory study

作者: Bairong Shen , Zhigang Fang , Kangnian Fan , Jingfa Deng

DOI: 10.1016/S0039-6028(00)00476-3

关键词:

摘要: … the other halogen atoms (Cl, Br). Based on the results of calculations, the promoting effects of the halogen atoms on the two oxidation reactions catalyzed by silver, ie the epoxidation of …

参考文章(25)
Charles T. Campbell, Atomic and molecular oxygen adsorption on Ag(111) Surface Science. ,vol. 157, pp. 43- 60 ,(1985) , 10.1016/0039-6028(85)90634-X
X. Bao, J.V. Barth, G. Lehmpfuhl, R. Schuster, Y. Uchida, R. Schlögl, G. Ertl, Oxygen-induced restructuring of Ag(111) Surface Science. ,vol. 284, pp. 14- 22 ,(1993) , 10.1016/0167-2584(93)90971-K
RUTGER A. VAN SANTEN, MATTHEW NEUROCK, Concepts in Theoretical Heterogeneous Catalytic Reactivity Catalysis Reviews-science and Engineering. ,vol. 37, pp. 557- 698 ,(1995) , 10.1080/01614949508006451
F. Jona, P. M. Marcus, Comment on the Geometry and Electronic Structure of Cl on Cu {100} and Ag {001} Physical Review Letters. ,vol. 50, pp. 1823- 1823 ,(1983) , 10.1103/PHYSREVLETT.50.1823
G. te Velde, E.J. Baerends, Numerical integration for polyatomic systems Journal of Computational Physics. ,vol. 99, pp. 84- 98 ,(1992) , 10.1016/0021-9991(92)90277-6
Martin Fuchs, Matthias Scheffler, Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Computer Physics Communications. ,vol. 119, pp. 67- 98 ,(1999) , 10.1016/S0010-4655(98)00201-X