Density Functional Theory Study of Oxygen Evolution Reaction Mechanism on Rare Earth Sc-Doped Graphene

The development of a stable catalyst with excellent catalytic performance for the oxygen evolution reaction (OER) in alkaline environments is key various electrochemical technologies. In this work, single-atom catalysts (SACs) systems which scandium (Sc), rare earth metal, different N/C coordination (ScNxC3−x@SACs and ScNxC4−x@SACs Sc) were systematically studied help density functional theory (DFT) calculations. results structural thermodynamic stability analysis indicated that ScNxC3−x@SACs are more increasing N atom doping concentration around Sc. ScN3, ScN3C, ScN4 better selected as objects subsequent research. However, ScN3 form Sc(OH)2N3 Sc(OH)2N4 structures double-hydroxyl groups ligands because strong adsorption OH species, whereas species by ScN3C causes instability. Here, overpotential (η) was 1.03 V; had two paths η path 1 0.80 V, 0.30 V lower than 2. Therefore, can be used promising OER easy desorption O2 good cycle performance. hydroxyl ligand modification Sc-NxC3−x@SACs Sc-NxC4−x@SACs provides method studying other elements.