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- Title
A DFT Study of Ethanol Adsorption and Dehydrogenation on Cu/CrO Catalyst.
- Authors
Zhang, Minhua; Huang, Yanping; Li, Ruzhen; Li, Guiming; Yu, Yingzhe
- Abstract
In this work, DFT simulation method was used to study the adsorption and dehydrogenation of ethanol on Cu/CrO catalyst. Firstly, the stable configuration of Cu cluster adsorbed on CrO(001) surface was studied. Secondly, the adsorption and dehydrogenation of ethanol on CrO(001) surface and Cu/CrO were calculated. A part of the charge transfers to CrO from Cu cluster after Cu cluster is adsorbed on CrO(001) surface. It is easier for Cu/CrO catalyst to supply electrons than pure copper catalyst. Adsorption energy of ethanol molecules on CrO(001) surface is 0.94 eV, suggesting a chemisorptions process. The adsorption energy of ethanol on pure copper is only 0.34 eV. The interface of Cu cluster and CrO provides the appropriate ethanol adsorption sites. The adsorption energy of the most stable configuration of ethanol is 0.80 eV, and the adsorbed ethanol molecule bonds with Cu atom. There is a charge transfer process among ethanol, Cu cluster and CrO, which can enhance the adsorption stability of ethanol molecules. Graphical Abstract: In this work, DFT simulation method was used to study the adsorption and dehydrogenation of ethanol on Cu/CrO catalyst. Firstly, the stable configuration of Cu cluster adsorbed on CrO(001) surface was studied. Secondly, the adsorption and dehydrogenation of ethanol on CrO(001) surface and Cu/CrO were calculated. A part of the charge transfers to CrO from Cu cluster after Cu cluster is adsorbed on CrO(001) surface. It is easier for Cu/CrO catalyst to supply electrons than pure copper catalyst. Adsorption energy of ethanol molecule on CrO(001) surface is 0.94 eV, suggesting a chemisorptions process. The adsorption energy of ethanol on pure copper is only 0.34 eV. The interface of Cu cluster and CrO provides the appropriate ethanol adsorption sites. The adsorption energy of the most stable configuration of ethanol is 0.80 eV, and the adsorbed ethanol molecule bonds with Cu atom. There is a charge transfer process among ethanol, Cu cluster and CrO, which can enhance the adsorption stability of ethanol molecules.[Figure not available: see fulltext.]
- Subjects
DENSITY functional theory; ETHANOL; ADSORPTION (Chemistry); DEHYDROGENATION; COPPER catalysts; CHROMIUM oxide
- Publication
Catalysis Letters, 2014, Vol 144, Issue 11, p1978
- ISSN
1011-372X
- Publication type
Article
- DOI
10.1007/s10562-014-1356-8