DFT insight on oxygen adsorbed platinum trimer cluster (Pt3) for CO oxidation
Oxidation of CO has been performed systematically over oxygen adsorbed platinum trimer
cluster (Pt 3) using hybrid density functional theory (DFT) method. Terminal, end on and
bridging site of oxygen adsorbed Pt 3 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 …
cluster (Pt 3) using hybrid density functional theory (DFT) method. Terminal, end on and
bridging site of oxygen adsorbed Pt 3 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 …
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