Abstract
Oxidation of CO has been performed systematically over oxygen adsorbed platinum trimer cluster (Pt3) using hybrid density functional theory (DFT) method. Terminal, end on and bridging site of oxygen adsorbed Pt3 have been employed for the oxidation reaction. We have characterized all the stationary points on the potential energy surface along with transition states for prediction of most suitable CO oxidation pathway. The binding energies are determined for predicting stability of adsorbed oxygen and carbonmonoxide over platinum trimer. Evaluated barrier height calculations on end on oxygen adsorbed platinum cluster have shown minimum activation energy indicating Pt3O to have the potentially better catalytic activity for CO oxidation.
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