Abstract
Single atom catalysts have attracted wide attention due to their high catalytic activity for CO oxidation. We performed density functional theory (DFT) calculations to investigate the various reaction mechanisms of CO oxidation catalyzed by the single Pd atom embedded defect-graphene system as well as the analysis of the structural and electronic properties. It is found that the CO oxidation on Pd-graphene prefers to a new termolecular Eley–Rideal (TER) mechanism rather than the traditional Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) mechanism. In the TER mechanism, the O2 is activated by two adsorbed CO molecules with an energy barrier of 0.08 eV, and the formed OOC-Pd-COO intermediate dissociates into two CO2 molecules synchronously with the energy barrier of 0.29 eV, as the rate-limiting step. Hence, Pd-graphene may serve as the efficient catalysis to CO oxidation.
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.
