Enhancing hydrogen evolution of MoS<sub>2</sub> basal planes by combining single-boron catalyst and compressive strain

doi:10.1007/s11467-020-0980-6

Front. Phys.

2020, Vol. 15

Issue (6) : 63502 https://doi.org/10.1007/s11467-020-0980-6

RESEARCH ARTICLE

Enhancing hydrogen evolution of MoS₂ basal planes by combining single-boron catalyst and compressive strain

Zhitao Cui^1,², Wei Du¹, Chengwei Xiao², Qiaohong Li³, Rongjian Sa⁴(

), Chenghua Sun⁵(

), Zuju Ma¹(

)

¹. School of Environmental and Materials Engineering, Yantai University, Yantai 264005, China
². School of Materials Science and Engineering, Anhui University of Technology, Maanshan 243002, China
³. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
⁴. Institute of Oceanography, Ocean College, Minjiang University, Fuzhou 350108, China
⁵. Department of Chemistry and Biotechnology, Faculty of Science, Engineering & Technology, Swinburne University of Technology, Hawthorn, VIC 3122, Australia

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Abstract

MoS₂ is a promising candidate for hydrogen evolution reaction (HER), while its active sites are mainly distributed on the edge sites rather than the basal plane sites. Herein, a strategy to overcome the inertness of the MoS₂ basal surface and achieve high HER activity by combining single-boron catalyst and compressive strain was reported through density functional theory (DFT) computations. The ab initio molecular dynamics (AIMD) simulation on B@MoS₂ suggests high thermodynamic and kinetic stability. We found that the rather strong adsorption of hydrogen by B@MoS₂ can be alleviated by stress engineering. The optimal stress of −7% can achieve a nearly zero value of ΔG_H (~ −0.084 eV), which is close to that of the ideal Pt–SACs for HER. The novel HER activity is attributed to (i) the B– doping brings the active site to the basal plane of MoS₂ and reduces the band-gap, thereby increasing the conductivity; (ii) the compressive stress regulates the number of charge transfer between (H)–(B)–(MoS₂), weakening the adsorption energy of hydrogen on B@MoS₂. Moreover, we constructed a SiN/B@MoS₂ heterojunction, which introduces an 8.6% compressive stress for B@MoS₂ and yields an ideal ΔGH. This work provides an effective means to achieve high intrinsic HER activity for MoS₂.

Keywords MoS₂ stress engineering single-atom catalyst HER charge transfer DFT heterojunctions

Corresponding Author(s): Rongjian Sa,Chenghua Sun,Zuju Ma

Issue Date: 08 September 2020

Cite this article:

Zhitao Cui,Wei Du,Chengwei Xiao, et al. Enhancing hydrogen evolution of MoS₂ basal planes by combining single-boron catalyst and compressive strain[J]. Front. Phys. , 2020, 15(6): 63502.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-020-0980-6
https://academic.hep.com.cn/fop/EN/Y2020/V15/I6/63502

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