title: Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst.
abstract: The issue of tuning the relative height of the first two dehydrogenation barriers of methane (CH(4) --> CH(3) + H and CH(3) --> CH(2) + 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.
authors.affiliation: SISSA-Scuola Internazionale Superiore di Studi Avanzati and CNR-INFM DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy. Tone.Kokalj@ijs.si
authors.forename: Anton
authors.initials: A
authors.lastname: Kokalj
authors.forename: Nicola
authors.initials: N
authors.lastname: Bonini
authors.forename: Stefano
authors.initials: S
authors.lastname: de Gironcoli
authors.forename: Carlo
authors.initials: C
authors.lastname: Sbraccia
authors.forename: Guido
authors.initials: G
authors.lastname: Fratesi
authors.forename: Stefano
authors.initials: S
authors.lastname: Baroni