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A Theoretical Study of CO Adsorption on Pt-Me (Me- Fe, Co, Ni) Nanoclusters

Korniy S, Pokhmurskii V and Kopylets V

We used DFT calculations to study interaction of carbon monooxide with platinum binary nanoclusters of coreshell structure Pt42X13 (where X - transition metals Fe, Co, Ni). Bond strength was calculated for CO adsorption on a platinum monolayer as well as and regularities of the core (Fe, Co, Ni) of binary nanocluster influence on geometry and energy behaviors of the adsorption. On the ground of data obtained we proposed a mechanism of CO interaction with platinum binary nanoclusters. The mechanism is based either on electronic properties changes for surface platinum atoms under the influence of our core or on distribution changes for active adsorption centers in dependence on the core nature.