Abstract
Density functional theoretical studies are performed to investigate the conversion of carbon dioxide and methane to acetic acid using group 10 transition metal clusters in their free and carbon-supported states. The adsorption of CH4 is more feasible than CO2 for most of the clusters and the reaction is initiated with the adsorption of CH4 over the catalysts. Energy barrier for the reaction is reduced significantly using the clusters compared to that in free state which is further reduced when coronene is used as a carbon support. Among various metal clusters, the barrier is found to be the lowest for Ni3.
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