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 / A. Kokalj, N. Bonini, S. De Gironcoli, C. Sbraccia, G. Fratesi, S. Baroni. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 128:38(2006), pp. 12448-12454.
Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst
G. FratesiPenultimo
;
2006
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.
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