https://doi.org/10.1140/epjd/e2013-40007-8
Regular Article
Hydrogen adsorption and dissociation on small AlnAu clusters: an electronic structure density functional study
1 School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, P.R. China
2 School of Management Science and Engineering, Central University of Finance and Economics, Beijing 100081, P.R. China
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e-mail: gl-guoling@163.com
Received: 3 January 2013
Received in final form: 7 March 2013
Published online: 11 July 2013
We present density functional calculations of H2 adsorption and dissociation on small-sized AlnAu clusters for n = 1−13. The growth pattern for AlnAu (n = 2−5,7,12,13) clusters is Au atom occupying a peripheral position of Aln clusters. And the growth pattern for AlnAu (n = 6 and 10) clusters is Au-substituted Aln+1 clusters. It is found that the Au atom substituted the surface atom of Aln+1 cluster and occupies a peripheral position. H2 is easily physically absorbed on the top Au atom of AlnAu clusters with an end-on orientation rather than side-on orientation because of the more effective orbital overlap in the end-on orientation. The reaction of AlnAu with H2 would produce AlnAuH2 because of large exothermic energy changes and relatively small activation energies especially for Al3Au and Al7Au, which might serve as highly efficient and low-cost catalysts for hydrogen dissociation.
Key words: Clusters and Nanostructures
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013