Study on the mechanisms of the carbon monoxide hydrogenation on Co(111) catalyst using density functional theory

Abstract

The hydrogenation reactions of carbon monoxide (CO) into methanol, methane and formaldehyde on the Co(111) surface have been investigated using density functional theory in the generalized gradient approximation (GGA) with the Perdew, Burke, and Ernzerhof (PBE) gradient-corrected functional. The reaction energy as well as the activation energy of each step of the reaction pathways are calculated. The transition states (TS) are determined using A Climbing Image nudge Elastic Band (CI-NEB) method. The results indicate that the hydrogenation of carbon monoxide on Co(111) can produce methanol, methane or formaldehyde products. The reaction pathways of CH₃OH formation is considered as the most favorable. The presence of HCHO in the reaction mixture according to the proposed reaction pathway is quite difficult. The formation of CH₄ is considered feasible under high temperatures.