Abstract
Density functional theory (DFT) calculations have been performed to explore the mechanistic aspects of the catalytic oxidation of CO over Ti and Zr-embedded graphene. The present results show that the title reactions start with the activation of an oxygen molecule as: O2 → O2act. The CO oxidation over the catalyst surface proceeds through the following elementary steps: (a) O2act + CO → CO2 + Oads; (b) Oads + CO → CO2. Both the Ti and Zr-embedded graphene show good catalytic activity toward the CO oxidation via the ER mechanism with a three-step route. The present results may be helpful in understanding the mechanism of CO oxidation over metal-decorated graphene and further experimental design of low-cost catalyst in CO emission.
Sign-in/Register to access full text options 
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 callDisclaimer: 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.
