Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity

Graeme W. Watson; Richard P. K. Wells; David J. Willock; Graham J. Hutchings

doi:10.1039/B000772M

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Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity

Graeme W. Watson,†*^a Richard P. K. Wells,^a David J. Willock^a and Graham J. Hutchings^a

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^a Department of Chemistry, Cardiff University, PO Box 912, Cardiff, UK

Abstract

Density functional theory calculations have been performed on Pt, Pd and Ni {111} surfaces showing a considerable difference in adsorption energies for different sites on Pd and Ni while Pt shows an almost uniform adsorption energy which may be linked to the difference in activity of the these metals for hydrogenation.

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DOI: https://doi.org/10.1039/B000772M
Article type: Communication
Submitted: 25 Jan 2000
Accepted: 14 Mar 2000
First published: 04 Apr 2000

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Chem. Commun., 2000, 705-706

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Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity

G. W. Watson, R. P. K. Wells, D. J. Willock and G. J. Hutchings, Chem. Commun., 2000, 705 DOI: 10.1039/B000772M

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Chemical Communications

Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity

Abstract

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Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity

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