Abstract
The catalytic activity of Au-embedded graphene is investigated by the first-principle method using the CO oxidation as a benchmark probe. The first step of CO oxidation catalyzed by the Au-embedded graphene is most likely to proceed with the Langmuir−Hinshelwood reaction (CO + O2 → OOCO → CO2 +O), and the energy barrier is as low as 0.31 eV. The second step of the oxidation would be the Eley−Rideal reaction (CO + O → CO2) with a much smaller energy barrier (0.18 eV). The partially filled d states of Au are localized around the Fermi level due to the interactions between Au and the neighboring carbon atoms. The high activity of Au-embedded graphene may be attributed to the electronic resonance among electronic states of CO, O2, and the Au atom, particularly, among the d states of the Au atom and the antibonding 2π* states of CO and O2. This opens a new avenue to fabricate low cost and high activity carbon-based catalyst.
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.
