A DFT study of ethanol interaction with the bimetallic clusters of PtSn and its implications on reactivity.

The comprehension of the factors affecting the adsorption of ethanol over metals and metal alloys is a crucial step for the rational development of new catalysts for hydrogen production through ethanol reforming. In this work, we analyze the effect of combining Pt and Sn on a metal cluster on the complexation energy and reactivity for OH dehydrogenation of ethanol. Metal clusters of Pt, Sn and PtSn had their putative minimum located with the help of the artificial bee colony algorithm.