CO2 hydrogenation to methanol over Cd4/TiO2 catalyst
Insight into multifunctional interface
G. Li (Wageningen University & Research)
Jittima Meeprasert (TU Delft - ChemE/Inorganic Systems Engineering)
J. Wang (Chinese Academy of Sciences)
C. Li (Chinese Academy of Sciences)
Evgeny Pidko (TU Delft - ChemE/Inorganic Systems Engineering)
More Info
expand_more
Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.
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
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.
help_outline