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Updated: Jun 4, 2025
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Published on: April 10, 2018
Mechanical Reversal in the Catalytic Capability of Monolayer Transition Metal Dichalcogenides for Hydrogen Evolution
Jing Xu1, Wanlin Guo1, Yufeng Guo1
1State Key Laboratory of Mechanics and Control for Aerospace Structures, MOE Key Laboratory for Intelligent Nano Materials and Devices, College of Aerospace Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China.
Abstract:
Pristine transition metal dichalcogenide (TMD) monolayers are generally regarded as exhibiting low chemical reactivity due to their inert surfaces. Our extensive first-principles calculations, which incorporate an explicit solvation model, reveal that the catalytic performance of pristine TMD MX2 (where M = Mo or W, and X = S, Se or Te) monolayers for hydrogen evolution reaction can be significantly altered and enhanced through mechanically bending deformation. For a WTe2 monolayer, its hydrogen adsorption Gibbs free energy decreases to 0.004 eV under a bending curvature of 0.15 Å-1. The notable reversal in the catalytic capability of curved TMD monolayers can be primarily ascribed to the interplay between elastic energy stimuli and hydrogen adsorption energy barrier, alongside charge transfer to metal atoms facilitated by the weakening of M-X bonds and the exposure of metal atoms. A theoretical model has been established to elucidate the relationship among hydrogen adsorption Gibbs free energy, bending elastic energy, and adsorption energy barrier.
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