Tuning the local S coordination environment on Ru single atoms to boost the oxygen evolution reaction

Abstract

Engineering the local electronic structure of single atom catalysts (SACs) still remains challenging. In this study, a Ru-NiS₂ single atom catalyst with a controlled S coordination environment, where Ru single atoms are implanted on a NiS₂ nanoflower consisting of plenty of cross-linked nanosheets, has been developed via a facile atom capture strategy. Using Density Functional Theory (DFT) calculations, it has been revealed that the fine-tuned local S coordination environment can optimize the electronic structure of Ru active sites, and reduce the energy barrier of the rate-determining step for the oxygen evolution reaction (OER), thus boosting the electrocatalytic activity, such as a low overpotential of 269 mV at 10 mA cm⁻². This work provides new insights into the rational regulation of the local coordination environment for SACs.