Hostname: page-component-78c5997874-g7gxr Total loading time: 0 Render date: 2024-11-13T03:43:41.291Z Has data issue: false hasContentIssue false
  • English
  • Français

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.
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Wang, Lin-Lin and Johnson, D.D., J. Am. Chem. Soc. 129, 3658 (2007).Google Scholar
2. Kresse, G. and Furthmüller, J., J. Comput. Mater. Sci. 6, 15 (1996).Google Scholar
3. Kresse, G. and Furthmüller, J., J. Phys. Rev. B: Condens. Matter. Mater. Phys. 54, 11169 (1996).Google Scholar
4. Blöchl, P.E., J. Phys. Rev. B: Condens. Matter. Mater. Phys. 50, 17953 (1994).Google Scholar
5. Zhang, Y. and Yang, W., Phys. Rev. Lett. 80, 890 (1998).Google Scholar
6. Hammer, B., Hansen, L.B. and Nørskov, J.K., Phys. Rev. B 59, 7413 (1999).Google Scholar
7. Zarkevich, N.A. and Johnson, D.D., Phys. Rev. Lett. 92, 255702 (2004).Google Scholar
8. van de Walle, A. and Ceder, G., J. of Phase Equilibria 23, 348 (2002).Google Scholar
9. Zarkevich, N.A., Tan, Teck L. and Johnson, D.D., Phys. Rev. B 75, 104203 (2007).Google Scholar
10. Zarkevich, N.A., Tan, Teck L., Wang, L.-L. and Johnson, D.D., Phys. Rev. B 77, 144208 (2008).Google Scholar