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

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 pat...

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Veröffentlicht in:	Surface science 2000-07, Vol.459 (1), p.213-222
Hauptverfasser:	Sun, Qiang, Wang, Yun, Fan, Kangnian, Deng, Jingfa
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio quantum chemical methods and calculations Adsorption and desorption kinetics evaporation and condensation Condensed matter: structure, mechanical and thermal properties Density functional calculations Exact sciences and technology Physics Silver Solid-fluid interfaces Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties)
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Zusammenfassung:	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.
ISSN:	0039-6028 1879-2758
DOI:	10.1016/S0039-6028(00)00484-2