ORIGINAL RESEARCH article
Front. Chem.
Sec. Photocatalysis and Photochemistry
This article is part of the Research TopicDesign and Fabrication of Advanced PhotocatalystsView all 8 articles
Wrinkled Janus SMoSe–XS2 (X = Mo, W) Heterostructures: Coupling Mechanical Flexibility with Enhanced HER
Provisionally accepted
Jianping Li1*
Liqi Xiong2- 1Shenzhen Polytechnic University, Shenzhen, China
- 2Nanjing Forestry University, Nanjing, China
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Janus transition-metal dichalcogenide (TMD) heterostructures offer unique opportunities for coupling mechanical flexibility with catalytic functionality. Molecular dynamics simulations reveal that in-plane SMoSe–XS2 (X = Mo, W) heterostructures spontaneously form sinusoidal superlattices driven by interfacial asymmetry, exhibiting over fivefold enhancement in fracture strain and pronounced size-dependent strength. The periodic profile of Armchair and Zigzag configurations highlights the intrinsic link between structure and mechanical response. Density functional theory calculations further demonstrate that the wrinkled interfaces significantly improve hydrogen evolution reaction (HER) activity, with Gibbs free energies as low as –0.18 eV, resulting from the upward shift of the Se and S p-band centers near the Fermi level, facilitating optimal H adsorption. This work establishes Janus TMD heterostructure superlattices as promising candidates for multifunctional applications integrating mechanical adaptability and catalytic efficiency.
Keywords: Janus transition metal dichalcogenides, In-plane heterostructure superlattice, Mechanical Properties, hydrogen evolution reaction, SMoSe–XS2
Received: 07 Oct 2025; Accepted: 31 Oct 2025.
Copyright: © 2025 Li and Xiong. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Jianping Li, szyljp0170@szpu.edu.cn
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