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.
2006
128
38
12448
12454
Kokalj, A.; Bonini, N.; de Gironcoli, Stefano Maria; Sbraccia, C.; Fratesi, G.; Baroni, Stefano
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16818
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