CO<sub>2</sub> Hydrogenation to Methanol over Cd<sub>4</sub>/TiO<sub>2</sub> Catalyst: Insight into Multifunctional Interface
Guanna Li, Jittima Meeprasert, Jijie Wang, Can Li, Evgeny A. Pidko
Abstract
Abstract 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.