Single Transition‐Metal Atom Anchored on a Rhenium Disulfide Monolayer: An Efficient Bifunctional Electrocatalyst for the Oxygen Evolution and Oxygen Reduction Reactions

Abstract Developing efficient oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) bifunctional electrocatalysts is attractive for rechargeable metal–air batteries. Meanwhile, single metal atoms embedded in 2D layered transition metal chalcogenides (TMDs) have become a very promising catalyst. Recently, many attentions have been paid to the 2D ReS 2 electrocatalyst due to its unique distorted octahedral 1T’ crystal structure and thickness‐independent electronic properties. Here, the catalytic activity of different transition metal (TM) atoms embedded in ReS 2 using the density functional theory is investigated. The results indicate that TM@ReS 2 exhibits outstanding thermal stability, good electrical conductivity, and electron transfer for electrochemical reactions. And the Ir@ReS 2 and Pd@ReS 2 can be used as OER/ORR bifunctional electrocatalysts with a lower overpotential for OER (η OER ) of 0.44 V and overpotentials for ORR (η ORR ) of 0.26 V and 0.27 V, respectively. The excellent catalytic activity is attributed to the optimal adsorption strength for oxygen intermediates coming from the effective modulation of the electronic structure of ReS 2 after Ir/Pd doping. The results can help to deeply understand the catalytic activity of TM@ReS 2 and develop novel and highly efficient OER/ORR electrocatalysts.