Density functional studies of the catalytic oxidation of CO using small aurocarbons

Abstract

The catalytic activity of small aurocarbons C4H3Au and C4Au4 for the transformation of CO to CO2 is investigated using the dispersion corrected density functional theoretical method. The activation energy barrier 1.54 eV for the reaction in presence of C4H3Au is reduced to 1.38 eV on substituting all the hydrogen atoms by gold atoms. Effect of pre-occupation of CO and O2 on the mechanism and energetics of the reaction is examined. The study revealed that the pre-adsorption of CO at all the gold sites of C4Au4 significantly reduces the energy barrier for the reaction.