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

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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 ΔGH (~ −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.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 21771182 and 21501177), and the Open Project Program of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences. The authors also gratefully acknowledge the Supercomputing Center in Yantai university for providing the computing resources.

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Authors and Affiliations

  1. School of Environmental and Materials Engineering, Yantai University, Yantai, 264005, China

    Zhitao Cui, Wei Du & Zuju Ma

  2. School of Materials Science and Engineering, Anhui University of Technology, Maanshan, 243002, China

    Zhitao Cui & Chengwei Xiao

  3. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China

    Qiaohong Li

  4. Institute of Oceanography, Ocean College, Minjiang University, Fuzhou, 350108, China

    Rongjian Sa

  5. Department of Chemistry and Biotechnology, Faculty of Science, Engineering & Technology, Swinburne University of Technology, Hawthorn, VIC, 3122, Australia

    Chenghua Sun

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  1. Zhitao Cui
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Correspondence to Rongjian Sa, Chenghua Sun or Zuju Ma.

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Cui, Z., Du, W., Xiao, C. et al. Enhancing hydrogen evolution of MoS2 basal planes by combining single-boron catalyst and compressive strain. Front. Phys. 15, 63502 (2020). https://doi.org/10.1007/s11467-020-0980-6

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