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 o
...
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
3OH 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
3OH, and CH
2O
# 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
3OH selectivity.
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