Ab initio pseudopotential study of dehydrogenation of methanol on oxygen modified Ag(110) surface

Authors
Sun, Q Wang, Y Fan, KN Deng, JF
Citation
Q. Sun et al., Ab initio pseudopotential study of dehydrogenation of methanol on oxygen modified Ag(110) surface, SURF SCI, 459(1-2), 2000, pp. 213-222
Citations number
44
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
SURFACE SCIENCE
ISSN journal
00396028 → ACNP
Volume
459
Issue
1-2
Year of publication
2000
Pages
213 - 222
Database
ISI
SICI code
0039-6028(20000701)459:1-2<213:AIPSOD>2.0.ZU;2-R
Abstract
The adsorption and dehydrogenation of methanol on oxygen modified Ag(110) s urface have been studied by ab initio pseudopotential total energy method b ased on density functional theory. The roles of surface and subsurface pre- adsorbed oxygen in dehydrogenation of methanol were investigated. A new pat hway for dehydrogenation of methanol was suggested. (C) 2000 Elsevier Scien ce B.V. All rights reserved.