Oxidized single nickel atoms embedded in Ru matrix for highly efficient hydrogen evolution reaction

Abstract

It is desirable but challenging to fine adjust the electronic structure of single atom to enhance the activity of single atom catalysts (SACs). Herein, we embedded an oxidized single nickel atom into pure ruthenium (Ru) metal (NiRu SAC), thereby constructing an atomic-level interface with high catalytic activity. NiRu SAC exhibits a long-term durability and an extremely low overpotential for hydrogen evolution reaction (optimal value reaches 17 mV) at 10 mA cm−2 which is superior to that of the commercial Pt/C catalyst and most reported Ru-based catalysts. NiRu-0.2 SAC also shows a remarkable oxygen evolution reaction (OER) performance of 210 mV at 10 mA cm−2, and a resulted excellent water splitting property (1.5 V vs. RHE @ 10 mA cm−2). Density functional theory (DFT) calculations demonstrate the fabricated oxidized single-nickel-atomic interface (between single nickel atom and neighboring Ru/O atom) not only lowers the energy barrier for water dissociation but also optimizes the H adsorption through the interaction between the interfacial Ru and O atoms. The single-atomic tailoring provides a new idea to further enhance the performance of single atom catalysts to satisfy the industrial applications.