A DFT study on the Cu (111) surface for ethyl acetate synthesis from ethanol dehydrogenation

[Display omitted] ► Adsorption of ethanol and some other species on Cu (111) surface were presented. ► Most stable configurations of all species and surface properties were presented. ► We find the transitional states for each step. ► Two mechanisms were validated and the route proposed by Colley is...

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Veröffentlicht in:	Applied surface science 2012-07, Vol.258 (18), p.6777-6784
Hauptverfasser:	Li, Ruzhen, Zhang, Minhua, Yu, Yingzhe
Format:	Artikel
Sprache:	eng
Schlagworte:	ACETATES Catalysis CATALYSTS Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Copper Cross-disciplinary physics: materials science rheology Cu surface Cu-based catalyst Dehydrogenation DFT Ethanol Ethyl acetate ETHYL ALCOHOL Exact sciences and technology HYDROGEN HYDROGENATION Physics Surface chemistry
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