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 the combination 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 the natural order of the two barriers' heights.
Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst / Kokalj, A.; Bonini, N.; de Gironcoli, Stefano Maria; Sbraccia, C.; Fratesi, G.; Baroni, Stefano. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 128:38(2006), pp. 12448-12454. [10.1021/ja060114w]
Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst
Kokalj, A.;Bonini, N.;de Gironcoli, Stefano Maria;Fratesi, G.;Baroni, Stefano
2006-01-01
Abstract
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 the combination 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 the natural order of the two barriers' heights.| File | Dimensione | Formato | |
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