Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
Frank Abild‐PedersenCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, Lyngby, DenmarkJeff GreeleyCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, DenmarkFelix StudtCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, DenmarkJan RossmeislCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, DenmarkTure R. MunterCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, DenmarkPoul Georg MosesCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, DenmarkEgill SkúlasonCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, DenmarkThomas BligaardCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, DenmarkJens K. NørskovCenter for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, Denmark
2007en
ABI
Аннотация
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.
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