Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces

F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T. R. Munter, P. G. Moses, E. Skúlason, T. Bligaard, and J. K. Nørskov
Phys. Rev. Lett. 99, 016105 – Published 6 July 2007

Abstract

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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  • Received 13 February 2007

DOI:https://doi.org/10.1103/PhysRevLett.99.016105

©2007 American Physical Society

Authors & Affiliations

F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T. R. Munter, P. G. Moses, E. Skúlason, T. Bligaard, and J. K. Nørskov

  • Center for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Issue

Vol. 99, Iss. 1 — 6 July 2007

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