CO2 hydrogenation to methanol over Cd4/TiO2 catalyst: Insight into multifunctional interface

G. Li*, J. Meeprasert, J. Wang, C. Li, E.A. Pidko*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

55 Downloads (Pure)


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.

Original languageEnglish
Article numbere202101646
Number of pages11
Issue number5
Publication statusPublished - 2022


  • CO2
  • hydrogenation
  • CH3OH
  • Cd4/TiO2
  • multifunctional interface


Dive into the research topics of 'CO2 hydrogenation to methanol over Cd4/TiO2 catalyst: Insight into multifunctional interface'. Together they form a unique fingerprint.

Cite this