Two‐Dimensional Tetragonal Transition Metal Chalcogenides for High Performance Oxygen Evolution and Reduction: A DFT Study
Yumeng Cheng,
Jia Zhou
Abstract:The pursuit of high‐performance bifunctional catalysts for oxygen evolution/reduction (OER/ORR) has gained significant attention in the field of electrochemical water splitting and fuel cells. In this study, we employed density functional theory (DFT) calculations to investigate a series of 2D tetragonal TMX (TM=transition metal, X=S, Se, Te) monolayers as potential bifunctional electrocatalysts for OER/ORR. To evaluate the overall performance of OER electrocatalysts, we introduced a descriptor, Gmax. The Gmax… Show more
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