CO Hydrogenation to Methanol over Cd/TiO Catalyst: Insight into Multifunctional Interface.

Supported metal catalysts have shown to be efficient for CO 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 hydrogenation to CHOH over a recently reported catalyst of Cd/TiO. Calculations reveal that the metal-oxide interface is the active center for CO 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/TiO is the relevant intermediate for the production of CHOH, and CHO formation is the rate-determining step. These findings demonstrate the crucial role of the Cd-TiO interface for controlling the CO reduction reactivity and CHOH selectivity.