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A First-Principles Study of Pd-Pt Nanoclusters and their Hydrogen Adsorption Properties

Published online by Cambridge University Press:  21 May 2012

Teck L. Tan  and
Kewu Bai
Teck L. Tan
Affiliation:
Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore.
Kewu Bai
Affiliation:
Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore.
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Abstract

To demonstrate the effects of particle size and alloying on hydrogen adsorption on metals, we explore stable configurations of Pd-Pt alloy using a 55-atom cubo-octahedron. Via first-principles based cluster expansion method, we obtained groundstate configurations and show how their hydrogen adsorption energies change with Pd-Pt composition. Comparison with surface adsorption energies further shows the effect of particle size.

Keywords

nanostructuresimulationcatalytic
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1446: Symposium U – Materials for Catalysis in Energy. , 2012 , mrss12-1446-u07-07
Copyright
Copyright © Materials Research Society 2012

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References

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