Yi-Qin Duan

Theoretical Investigation of OH Adsorbed Activity of Single Atom‐Decorated Graphene by Density Functional Theory

Based on first‐principles density functional theory (DFT) calculations, this work systematically investigates single‐atom catalysts (TM‐N 3 C, TM = Fe, Co, and Ni) for OER applications. Fe‐N 3 C is identified as a promising multifunctional catalyst. Electronic structure analysis reveals that the spin‐polarized...