Computational Studies on Bimetallic Clusters of platinum

초록

To rationalize the low temperature platinum-based catalysts for the WGS reaction, we have selected some highly active sub-nanoclusters of platinum and then doped with the first row transition metals to examine their properties. In this work, more than sixty percent of platinum was replaced by the first row transition metals. This study shows that the platinum bimetallic sub-nanoclusters doped with Ti and Mn not only prefer the CO oxidation over dissociation but also show enhanced tolerance towards H2S and these clusters suppress the coke formation but enhance the hydrogen formation. Therefore, the bimetallic platinum sub-nanoclusters designed in this work are promising catalysts for the water gas shift reaction. All the calculations were done using the Gaussian 09 package.