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Qingguo Meng, P. Stanley May, Mary T. Berry and Dmitri Kilin Sequential hydrogen dissociation from a charged Pt13H24 cluster modeled by ab initio molecular dynamics International Journal of Quantum Chemistry 112

Version of Record online: 13 AUG 2012 | DOI: 10.1002/qua.24301

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Platinum is one of the most valuable catalysts in use in industry for the reaction of hydrogenation and photo-catalytical water splitting. The electronic properties of selected Pt clusters, and their reactivity in the desorption and dissociation (A,B) of molecular hydrogen (C,D) are studied in this work using ab initio molecular dynamics (MD). The desorption rate of H2 is found to be related to the temperature and total charge of the model.

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