Methane Dehydrogenation on Rh@Cu(111): A First-Principles Study of a Model Catalyst
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- 作者：Anton Kokalj ; Nicola Bonini ; Stefano de Gironcoli ; Carlo Sbraccia ; Guido Fratesi ; Stefano Baroni
- 刊名：Journal of the American Chemical Society
- 出版年：2006
- 出版时间：September 27, 2006
- 年：2006
- 卷：128
- 期：38
- 页码：12448 - 12454
- 全文大小：653K
- 年卷期：v.128,no.38(September 27, 2006)
- ISSN：1520-5126
文摘
The issue of tuning the relative height of the first two dehydrogenation barriers of methane (CH4
CH3 + H and CH3 CH2 + H) is addressed using density-functional theory. It is shown that thecombination of a very active reaction center-such as Rh-with a more inert substrate-such as Cu(111)-may hinder the second dehydrogenation step with respect to the first, thus resulting in the reverse of thenatural order of the two barriers' heights.
CH3 + H and CH3 CH2 + H) is addressed using density-functional theory. It is shown that thecombination of a very active reaction center-such as Rh-with a more inert substrate-such as Cu(111)-may hinder the second dehydrogenation step with respect to the first, thus resulting in the reverse of thenatural order of the two barriers' heights.