Abstract
The reaction mechanism of CO+NO on Pd/γ-Al2O3 (110) has been studied using periodic density functional theory (DFT) calculations in detail. Three pathways to form CO2, N2O and N2 were investigated by the kinetics and the electronic structure of catalyst. The calculated results indicate that the oxygen vacancy Ov plays an important role during the catalytic process, and Pd-Ov pair embedded in γ-Al2O3 is proposed to be an active site. The projected density of states (PDOS) analysis indicates that the formation of the oxygen vacancy Ov and the electron transfer between the surface Pd atom and CO or NO molecule are responsible for the catalytic activity of Pd/γ-Al2O3 (110).
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.
