Mechanical, electronic and catalytic properties of 2H-1T' MoS2 heterointerfaces

Xiangru Huang; Yuan Chang; Shi Qiu; Hongsheng Liu; Vitali Shymanski; Junfeng Gao

doi:10.1039/d2cp02258c

Mechanical, electronic and catalytic properties of 2H-1T' MoS₂ heterointerfaces

Phys Chem Chem Phys. 2022 Oct 27;24(41):25506-25512. doi: 10.1039/d2cp02258c.

Authors

Xiangru Huang^{1

2}, Yuan Chang¹, Shi Qiu¹, Hongsheng Liu¹, Vitali Shymanski², Junfeng Gao^{1

2}

Affiliations

¹ Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian, 116024, China. gaojf@dlut.edu.cn.
² Dalian University of Technology and Belarusian State University Joint Institute & Innovation Center, China.

PMID: 36254619
DOI: 10.1039/d2cp02258c

Abstract

Using first-principles calculations, we comprehensively explored the influence of 2H-1T' heterointerfaces in molybdenum disulfide (MoS₂) on the mechanical, electronic and catalytic properties of MoS₂. The S-orientated interfaces, including interfaces with interstitial S or S vacancies, were adopted as samples. All the heterostructures show a smaller yield stress than 2H and 1T' MoS₂, and fractures always occur at the interface. The heterostructures are either metallic or half-metallic. Some of the heterointerfaces show great catalytic ability for the hydrogen evolution reaction (HER). In particular, the Gibbs free energy of H adsorption is as low as -0.028 eV for the S-LU-sint structure. Moreover, a small strain of 4% can improve the HER catalytic activity for several heterostructures. Our results show that 2H-1T' MoS₂ heterointerfaces are potential catalysts for the HER.