Abstract
Currently, single atomic catalysts have been extensively explored as electrocatalysts for the oxygen reduction reaction (ORR) for several important energy conversion technologies. We systematically evaluated the catalytic activities of transition metal (Tm) coordinated with N atoms in graphene (TmNx-gra) towards ORR. A series of metals comprising 3d (Fe ~ Ni), 4d (Ru ~ Pd) and 5d (Os ~ Pt) have been employed and systematically investigated their formation energies, bonding energies, adsorption energies of the reaction intermediates and stability characteristics by density functional theory (DFT). The Fukui functional analysis revealed that the Tm atom as active site of TmN4-gra. Excluding OsN4-gra, Eads-OOH and Eads-OH of TmN4-gra have obvious linear relationship:Eads-OOH≈Eads-OH+1. Based on the requirements of relatively stable adsorption of ORR intermediates (O2, O, OH, OOH) and low overpotentials, the theoretical study forecasts that CoN4-gra, RhN4-gra and IrN4-gra are the promising ORR catalysts with the overpotentials are 0.448 V, 0.362 V and 0.339 V, respectively.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.