Embedding Group VIII Elements into a 2D Rigid pc-C₃N₂ Monolayer to Achieve Single-Atom Catalysts with Excellent OER Activity: A DFT Theoretical Study.

ABSTRACT: Under DFT calculations, a systematic investigation is carried out to explore the structures and oxygen evolution reaction (OER) catalytic activities of a series of 2D single-atom catalyst (SAC) systems, which are constructed by doping the transition metal (TM) atoms in group VIII into the cavities of rigid phthalocyanine carbide (pc-C₃N₂). We can find that when Co, Rh, Ir and Ru atoms are doped in the small or large cavities of a pc-C₃N₂ monolayer, they can be used as high-activity centers of OER. All these four new TM@C₃N₂ nanostructures can exhibit very low overpotential values in the range of 0.33~0.48 V, even smaller than the state-of-the-art IrO₂ (0.56 V), which indicates considerably high OER catalytic activ

SUBMITTER: Wang Q 

PROVIDER: S-EPMC9821954 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature