Interface Effects in Metal-2D TMDs Systems: Advancing the Design and Development Electrocatalysts.

Abstract

2D transition metal dichalcogenides (2D TMDs) have emerged as promising candidates in electrocatalysis due to their unique band structures and tunable electronic properties. Nevertheless, establishing robust, low-resistance contacts between TMDs layers and conductive supports has remained a challenge. Their atomically thin nature makes these layers prone to structural disruption and undesired chemical interactions, hampering charge transfer and diminishing catalytic efficiency. Recently, the visualization of microscopic interface behaviors and atomic layer interactions between metals and 2D TMDs has led to the introduction of ohmic contact metal-TMDs electrocatalysts to address these challenges. Specifically, synergy at the metal-2D TMDs interface endows the catalyst with new functionalities, including enhanced redox activity and selective reactant immobilization, thus helping address core challenges in energy conversion and storage. This work first examines the fundamental structural traits of 2D TMDs and introduces design principles and strategies for ohmic metal-TMDs composites in electrocatalysis. The discussion covers methods for adjusting work function differences, constructing edge contacts in TMDs, incorporating interface doping/insertion, and engineering orbital hybridization or bonding interfaces. Additionally, this work analyzes the advantages, limitations, and future prospects of each approach, offering valuable insights for the development of efficient metal-semiconductor catalysts, electrodes, and energy conversion and storage devices.