Abstract

Catalytic hydrogenation of CO2 to methanol is a promising way to recycle and utilize CO2. In this study, the elementary steps leading to HCOO and CO formation have been explored to identify hydroxylation effect of the oxide support on the selectivity in CO2 hydrogenation on Cu/γ-Al2O3 catalyst by the density functional theory (DFT) slab calculations. Two models: Cu4 cluster supported on the dry γ-Al2O3(110) surface, D(Cu4), and on the hydroxylated γ-Al2O3(110) surface, H(Cu4), have been used to model Cu/γ-Al2O3. On D(Cu4), the formation of HCOO is preferred kinetically. On H(Cu4), HCOO formation is still kinetically favorable. These results indicate that the hydroxylation of γ-Al2O3 support cannot alter the pathway of CO2 hydrogenation forming the dominate product HCOO, and ultimately, the selectivity of CO2 hydrogenation for HCOO formation on Cu/γ-Al2O3 is higher, which supports the experimental fact that Al2O3-supported Cu catalyst is widely used to synthesize methanol by CO2 hydrogenation.

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.