Abstract
The catalytic role of water and the hexagonal boron nitride (BN) support on the CO oxidation mechanism over Au9 cluster have been systematically investigated using density functional theory calculations. It is demonstrated that the presence of water molecule weakens the CO adsorption on Au9/BN surface, which is relative to the water molecule concentration. It is found that the key role of the water molecule in CO oxidation is to activate O2 and favors the formation of HO2 and COOH species on Au9/BN surface with very low reaction barriers. Our results indicate that the support BN surface alters the charge state of the Au cluster, which assist the overall CO oxidation. Further, the observed blue shift in the CO stretching frequency in the presence of water molecules validates the experimental study of CO oxidation in Au/BN catalyst. The calculated reaction barriers for CO oxidation via both HO2 and COOH species are not more than 0.28 eV, shows that Au9/BN surface will be a good catalyst for CO oxidation at ambient environment.
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.
