Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst.
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.
Kokalj
Anton
A
SISSA-Scuola Internazionale Superiore di Studi Avanzati and CNR-INFM DEMOCRITOS National Simulation Center, I-34014 Trieste, Italy. Tone.Kokalj@ijs.si
Bonini
Nicola
N
de Gironcoli
Stefano
S
Sbraccia
Carlo
C
Fratesi
Guido
G
Baroni
Stefano
S