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First Principles Study of Hydrogen Adsorption and Diffusion on Transition Metal Surfaces: Application to the Ru (0001) Surface

Published online by Cambridge University Press:  28 February 2011

James R. Chelikowsky-al  and
M.-Y. Chou
James R. Chelikowsky-al
Affiliation:
Department of Chemical Engineering and Materials Science, Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455
M.-Y. Chou
Affiliation:
Corporate Research Science Laboratories, Exxon Research and Engineering Company, Annandale, NJ 08801
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Abstract

Hydrogen adsorption and diffusion on the (0001) surface of ruthenium is investigated using ab initio pseudopotentials within the local density approximation. The adsorption energies at a number of different sites and bond lengths were investigated via total energy calculations. Using these calculated values a potential surface was constructed and an estimate for the activation barrier for hydrogen diffusion was obtained. The calculated value of 4.0 kcal is in good accord with the value of ≈ 4 kcal as determined from laser-induced thermal desorption experiments.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 437
Copyright
Copyright © Materials Research Society 1989

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