Abstract
In this study, reaction mechanism of the electrocatalytic reduction of CO2 to C2H5OH over the Si/Cu(111) surface were systematically investigated by using the first-principles calculations. The results show that the introduction of oxyphilic Si atom into Si/Cu(111) surface forms the Siδ+-(Cu6)δ- configuration, which can effectively adsorb CO2 with a considerable adsorption energy. The adsorbed CO2 could be reduced to CO by a unique dissociation adsorption process induced by the aerobic Si center. Compared to the original Cu(111) surface, the introduction of a Si atom is thermodynamically and kinetically beneficial for the dimerization of CO. The presence of an oxyphilic Si atom on the Cu(111) surface can effectively improve the selectivity for ethanol products by forming Si-O bonds on the hydrogenation pathway.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.