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Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Hiroshi Mizuseki and Yoshiyuki Kawazoe A theoretical study of the effects of transition metal dopants on the adsorption and dissociation of hydrogen on nickel clusters International Journal of Quantum Chemistry 113

Version of Record online: 26 FEB 2013 | DOI: 10.1002/qua.24418

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Dopant atoms can play an important role in enhancing chemisorption on Ni clusters doped with late transition metal atoms. Molecular hydrogen physisorption occurs at the vertex atom with a low coordination number. This is mainly due to the interaction between the s orbital of H2 and the LUMO orbital of the clusters. The dopant determines the shape of LUMO orbital and the approach of H2 molecule. Furthermore, a charge transfer is found between the cluster and the H2 molecule which stabilizes the physisorption.

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