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

作者：Sun Q; Wang Y; Fan KN^*; Deng JF

来源：Surface Science, 2000, 459(1-2): 213-222.

DOI：10.1016/S0039-6028(00)00484-2

• ab initio quantum chemical methods and calculations
• density functional calculations
• silver

The adsorption and dehydrogenation of methanol on oxygen modified Ag(110) surface have been studied by ab initio pseudopotential total energy method based on density functional theory. The roles of surface and subsurface pre-adsorbed oxygen in dehydrogenation of methanol were investigated. A new pathway for dehydrogenation of methanol was suggested.

• 出版日期2000-7-1
• 单位复旦大学