Abstract
Core-shell catalysts are effective to improve the stability of Pt in the oxygen reduction reaction (ORR). Adding nitrogen (N) into transition metal (TM) core is a novel way for the substantial reduction in Pt loading while retaining high ORR activity. Core-shell electrocatalysts containing Pt shell with TM (TM = Ti, V, Mn, Fe, Co, Ni, and Cu) and transition metal nitride (TMN) cores were investigated using density functional theory (DFT). The dissolution potential, binding energy of oxygen (BE-O) and hydroxyl (BE-OH), surface strain, and d-band center were calculated on TM13@Pt134 and TM12N@Pt134 catalysts in oder to investigate the stability and ORR activity. The calculation results indicated that compared to the corresponding non-nitrogen nanoparticles, TMN cores resulted in higher dissolution potential and surface strain, lower BE-O, and downshift of d-band center. Among the investigated catalysts, Cu12N@Pt134 showed a comparable activity with pure Pt catalyst. The former preferred a dissociative mechanism to an associated mechanism in the ORR pathway, with the Gibbs free energy change (ΔG) of 0.88 V in the rate-determining step. This study will contribute to the accurate identification and innovative design of promising core−shell electrocatalysts toward ORR in fuel cell applications.
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.
