Electrocatalytic Hydrogen Production Mechanisms Using Transition Metal Dichalcogenides

Electrocatalytic hydrogen evolution reaction (HER) represents a cornerstone of sustainable energy conversion, enabling the direct production of H₂ from water using renewable electricity. Transition metal dichalcogenides (TMDs), typified by layered compounds such as molybdenum disulfide (MoS₂), have emerged as promising non-precious alternatives to platinum-based catalysts. Their catalytic performance is governed by the nature and density of active sites, which in pristine form reside largely at edges and defects, while basal planes remain relatively inert. Recent advances have focused on engineering atomic-scale features—defects, phase transitions and dopants—to optimise hydrogen adsorption energy, to enhance electrical conductivity and mass transport, and to stabilise active phases under operating conditions. Techniques range from electrochemical desulfurisation to deliberate introduction of vacancies and interstitials, and from single-atom metal doping to control of orbital orientation. Together, these strategies reveal the intricate relationships between structure, electronic properties and catalytic kinetics in TMDs, and point the way towards cost-effective, scalable catalysts for industrial electrolyzers.

Research from Nature Portfolio

Recent studies have directly imaged electric-field polarisation around atomic defects in monolayer MoS₂, demonstrating that asymmetric charge distributions at sulphur vacancies enhance hydrogen adsorption and boost HER activity. By correlating angstrom-scale polarisation with catalytic performance, this work provides a blueprint for linking atomic-defect configuration to electrocatalytic function. Building on defect engineering, the concept of Frenkel defects—where displaced molybdenum atoms lodge at interstitial sites leaving neighbouring vacancies—has been shown to generate unique charge environments that favour H adsorption, reducing overpotential and improving current density. Complementing these approaches, scalable electrochemical desulfurisation has been employed to create sulphur vacancies across the basal plane of MoS₂ nanostructures; by tuning the applied potential, the extent of vacancy formation and resulting HER activity can be precisely controlled, offering an industrially viable route to activate otherwise inert basal surfaces.

Electrocatalytic Hydrogen Production Mechanisms Using Transition Metal Dichalcogenides publication trend

The graph below shows the total number of articles in electrocatalytic hydrogen production mechanisms using transition metal dichalcogenides across all publications each year (not limited to Nature Index journals).

Technical terms

Electrocatalytic hydrogen evolution reaction (HER): Electrochemical process in which protons are reduced to molecular hydrogen at a catalyst surface.

Transition metal dichalcogenides (TMDs): Layered materials with the formula MX₂ (M = transition metal, X = chalcogen) whose two-dimensional structures exhibit tunable electronic and catalytic properties.

Sulfur vacancy: A point defect in a TMD lattice where a sulphur atom is missing, creating an active site for hydrogen adsorption.

Frenkel defect: A paired vacancy and interstitial defect in which an atom vacates its lattice site and resides at a nearby interstitial position, altering local charge distribution.

References

1. Atomic-level polarization in electric fields of defects for electrocatalysis. Nature Communications (2023).
2. Frenkel-defected monolayer MoS2 catalysts for efficient hydrogen evolution. Nature Communications (2022).
3. Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution. Nature Communications (2017).
4. 2D Transition Metal Dichalcogenides: Design, Modulation, and Challenges in Electrocatalysis. Advanced Materials (2020).