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
de Gironcoli S;
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.File in questo prodotto:
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