Title of article :
Ab initio pseudopotential study of dehydrogenation of methanol on oxygen modified Ag(110) surface
Author/Authors :
Sun، نويسنده , , Qiang and Wang، نويسنده , , Yun and Fan، نويسنده , , Kangnian and Deng، نويسنده , , Jingfa، نويسنده ,
Issue Information :
هفته نامه با شماره پیاپی سال 2000
Abstract :
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.
Keywords :
Ab initio quantum chemical methods and calculations , Density functional calculations , silver
Journal title :
Surface Science
Journal title :
Surface Science
