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Rational Framework Engineering of 1T' Mo-Re Sulfides with Optimized Orbital Hybridization for Efficient Acidic

Yinglong Weng^1,2, Shikun Zhao², Yaoyue Li²

¹School of Chemical Engineering, Northeast Electric Power University, Jilin 132012, China.

The Journal of Physical Chemistry Letters

|November 6, 2025

Summary

Researchers stabilized metastable 1T-phase molybdenum disulfide (MoS2) using rhenium (Re) for the acidic hydrogen evolution reaction (HER). This novel Mo-Re sulfide catalyst shows excellent performance and stability, advancing catalysis for clean energy.

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Area of Science:

Materials Science
Catalysis
Electrochemistry

Background:

Metallic 1T-phase MoS2 shows promise as a platinum-group catalyst alternative for the acidic hydrogen evolution reaction (HER).
The metastable nature of 1T-phase MoS2 hinders its practical application due to instability.
Developing stable catalysts for HER is crucial for efficient hydrogen production.

Purpose of the Study:

To develop a framework-stabilization strategy for metastable 1T'-phase Mo-Re sulfides.
To investigate the structural, electronic, and catalytic properties of Mo-substituted ReS2 for HER.
To establish a new paradigm for designing and stabilizing metastable transition metal dichalcogenides.

Main Methods:

Synthesis of 1T'-phase Mo-Re sulfides (Re0.5Mo0.5S2) using ReS2 as a structural scaffold.
Characterization using theoretical calculations and experimental techniques.
Evaluation of catalytic activity and stability for the acidic hydrogen evolution reaction (HER).

Main Results:

Formation of high-purity 1T'-phase Re0.5Mo0.5S2 with a stable structure.
Mo incorporation induced favorable electronic changes, including orbital hybridization and charge redistribution.
Achieved exceptional HER performance with a low overpotential (113 mV at 10 mA cm-2) and high stability (>50 h).

Conclusions:

The framework-stabilization strategy effectively stabilizes metastable 1T'-phase Mo-Re sulfides.
Re0.5Mo0.5S2 demonstrates superior catalytic activity and durability for acidic HER.
This work offers insights into the rational design of metastable functional materials for catalysis.