Recent development and challenges in TMD-based 2D materials towards OER/ORR electrocatalysis

Abstract

The search for efficient electrocatalysts to drive the oxygen evolution reaction (OER)/oxygen reduction reaction (ORR) has reached a pivotal juncture with the emergence of transition metal dichalcogenides (TMDs), particularly WS₂, WTe₂ and MoTe₂. These materials, with their unique electronic structures, tunable surface properties, and exceptional stability, have opened new frontiers in electrocatalysis. This review provides a comprehensive exploration of the synergistic interplay between experimental validation and computational modeling in unraveling the electrocatalytic potential of these TMD materials. Advanced experimental techniques, such as in situ spectroscopy and electrochemical microscopy, have unveiled the dynamic structural transformations and active site engineering under operational conditions. Currently, state of the art computational approaches, including density functional theory (DFT) and machine learning (ML)-guided descriptor analysis, have enabled the rational design of TMD-based catalysts by predicting reaction pathways, overpotentials, and selectivity. This review presents a novel integrated approach combining experimental techniques and computational modeling to explore the electrocatalytic potential of TMDs for the OER and ORR. By focusing on defect engineering, heterostructures, and phase transitions, this work provides a comprehensive roadmap for the development of next-generation electrocatalysts for sustainable energy application.