A Theoretical Study of the Hydrogenation of CO over Co2Cu2 Bimetallic Catalyst Supported on MgO(200) by Means of Density Functional Theory Part 2: Reaction Mechanism

This paper investigates the hydrogenation of carbon monoxide (CO) over Co2Cu2 bimetallic catalyst supported on MgO (200) using a combination of density functional theory (DFT) and a climbing image nudged elastic band (CI-NEB) module. In the study, a reaction mechanism for the formation of methane, methanol and ethanol was proposed. The proposed mechanism consisted of 28 reaction steps (per surface type) and three different reaction positions were included. Reaction energy and activation energy for the overall steps involved in the reaction process were calculated and analyzed. The results show that the CoCu mixed sites reduced the activation energy of the CO insertion process into CH3, resulting in the formation of products with a larger number of carbon atoms.