MoS
2 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 MoS
2 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@MoS
2 suggests high thermodynamic and kinetic stability. We found that the rather strong adsorption of hydrogen by B@MoS
2 can be alleviated by stress engineering. The optimal stress of −7% can achieve a nearly zero value of Δ
GH (~ −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 MoS
2 and reduces the band-gap, thereby increasing the conductivity; (ii) the compressive stress regulates the number of charge transfer between (H)–(B)–(MoS
2), weakening the adsorption energy of hydrogen on B@MoS
2. Moreover, we constructed a SiN/B@MoS
2 heterojunction, which introduces an 8.6% compressive stress for B@MoS
2 and yields an ideal ΔGH. This work provides an effective means to achieve high intrinsic HER activity for MoS
2.
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