Work

Wrinkled Janus SMoSe–XS2 (X = Mo, W) heterostructures: coupling mechanical flexibility with enhanced HER

Year: 2025

Type: article

Abstract: Janus transition-metal dichalcogenide (TMD) heterostructures offer unique opportunities for coupling mechanical flexibility with catalytic functionality. Molecular dynamics simulations reveal that in-plane SMoSe–XS 2 (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.

Source: Frontiers in Chemistry

DOI: 10.3389/fchem.2025.1720281

Authors: Jianping Li, Liqi Xiong

Institutions: Shenzhen Polytechnic University, Nanjing Forestry University

Language: English

Topic: 2D Materials and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $3,801