Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces.
Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.
Center for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, Lyngby, Denmark.
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F
Abild-Pedersen
J
J
Greeley
F
F
Studt
J
J
Rossmeisl
T R
TR
Munter
P G
PG
Moses
E
E
Skúlason
T
T
Bligaard
J K
JK
Nørskov