CO(2) Hydrogenation to Methanol over Cd(4)/TiO(2) Catalyst: Insight into Multifunctional Interface

Supported metal catalysts have shown to be efficient for CO(2) conversion due to their multifunctionality and high stability. Herein, we have combined density functional theory calculations with microkinetic modeling to investigate the catalytic reaction mechanisms of CO(2) hydrogenation to CH(3)OH over a recently reported catalyst of Cd(4)/TiO(2). Calculations reveal that the metal‐oxide interface is the active center for CO(2) hydrogenation and methanol formation via the formate pathway dominates over the reverse water‐gas shift (RWGS) pathway. Microkinetic modeling demonstrated that formate species on the surface of Cd(4)/TiO(2) is the relevant intermediate for the production of CH(3)OH, and CH(2)O(#) formation is the rate‐determining step. These findings demonstrate the crucial role of the Cd‐TiO(2) interface for controlling the CO(2) reduction reactivity and CH(3)OH selectivity.