Abstract
The formation, geometries, electronic structures, and catalytic properties of monovacancy and divacancy of the defective TiC(001) with single Pt atom and Pt dimer are systematically studied based on the first-principles calculations. Compared with the diffusion barrier of Pt1 on VC-TiC(001), Pt2 on VC-TiC(001) has a larger diffusion barrier, indicating that the VC-TiC(001) substrate can stabilize the Pt dimer and inhibit its diffusion efficiently. Compared with the Pt1/VC-TiC(001), the DOS plot of Pt2/VC-TiC(001) presents a peak at the Fermi energy caused by variations in the electronic structure of the VC-TiC(001)-modified outermost Pt2, which indicates that the supported Pt2 has a high activity on VC-TiC(001). The steady Pt2/VC-TiC(001) catalyst exhibits outstanding activity for CO oxidation in the Langmuir–Hinshelwood (LH) and termolecular Eley–Rideal (TER) mechanisms for the rate-limiting step of the OOCO and OCOOCO dissociation, having the energy barriers of 0.32 and 0.52 eV, respectively, which are both more preferable than the Eley–Rideal (ER) mechanism. Therefore, the Pt2/VC-TiC(001) is quite efficient for CO oxidation. The existing results are expected to help us to develop efficient catalysts that are highly tolerant to CO poisoning.
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.
