CO2 Hydrogenation to Methanol over Cd4/TiO2 Catalyst: Insight into Multifunctional Interface

Guanna Li*, Jittima Meeprasert, Jijie Wang, Can Li, Evgeny A. Pidko

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Supported metal catalysts have shown to be efficient for CO2 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 CO2 hydrogenation to CH3OH over a recently reported catalyst of Cd4/TiO2. Calculations reveal that the metal-oxide interface is the active center for CO2 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 Cd4/TiO2 is the relevant intermediate for the production of CH3OH, and CH2O# formation is the rate-determining step. These findings demonstrate the crucial role of the Cd-TiO2 interface for controlling the CO2 reduction reactivity and CH3OH selectivity.

Original languageEnglish
Article numbere202101646
JournalChemCatChem
Volume14
Issue number5
Early online date27 Jan 2022
DOIs
Publication statusPublished - 8 Mar 2022

Keywords

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

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