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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering
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Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering

机译：通过缺陷掺杂和应变工程激活二硫化钼的催化惰性基础平面以优化氢的释放活性

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摘要

Molybdenum disulfide (MoS2) is a promising alternative hydrogen evolution reaction (HER) catalyst to high-cost platinum (Pt) due to its large surface area, low cost, easy preparation, and earth abundance. The HER efficiency of MoS2 remains low because only the edge S-sites are active for the HER. In this work, two practical strategies, heteroatom doping (Rh, Pd, and Ag) and strain engineering, are proposed to activate the inert in-plane S-site for the HER. The density functional theory calculations demonstrate that doping MoS2 with heteroatom can trigger the HER activity of the S atoms next to the doping atoms, with a negative hydrogen adsorption free energy (Delta G(H*)(0)). The negative (Delta G(H*)(0)) can be further significantly optimized by a small compressive strain. Therefore, the combination of heteroatom doping and a small compressive strain can yield an ideal value of hydrogen-binding free energy (Delta G(H*)(0) = 0 eV) for HER. These results highlight an innovative avenue to optimize the HER performance of MoS2.
机译：二硫化钼（MoS2）具有比表面积大，成本低，易于制备和土壤丰富等特点，是一种可替代高价铂（Pt）的有前途的氢析出反应（HER）催化剂。 MoS2的HER效率仍然很低，因为只有边缘S位对HER有效。在这项工作中，提出了两种实用的策略，即杂原子掺杂（Rh，Pd和Ag）和应变工程，以激活HER的惰性平面S位置。密度泛函理论计算表明，用杂原子掺杂MoS2可以触发掺杂原子旁边的S原子的HER活性，具有负的氢吸附自由能（Delta G（H *）（0））。负值（Delta G（H *）（0））可以通过较小的压缩应变进一步显着优化。因此，杂原子掺杂和小的压缩应变可以为HER产生理想的氢结合自由能值（Delta G（H *）（0）= 0 eV）。这些结果为优化MoS2的HER性能提供了创新途径。

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