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 adsorptio...

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Bibliographic Details
Published in:Physical review letters 2007-07, Vol.99 (1), p.016105-016105, Article 016105
Main Authors: Abild-Pedersen, F, Greeley, J, Studt, F, Rossmeisl, J, Munter, T R, Moses, P G, Skúlason, E, Bligaard, T, Nørskov, J K
Format: Article
Language:English
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Summary: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.99.016105