Activating the MoS2 Basal Planes for Electrocatalytic Hydrogen Evolution by 2H/1T' Structural Interface.
Activating the MoS2 Basal Planes for Electrocatalytic Hydrogen Evolution by 2H/1T' Structural Interface.
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DOI：
10.1021/acsami.9b11708
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发表时间：
2019-10
影响因子：
9.5
通讯作者：
N. Zhao;Lu Wang;Zixiang Zhang;Youyong Li
中科院分区：
文献类型：
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作者：
N. Zhao;Lu Wang;Zixiang Zhang;Youyong Li
可持续制氢迫切需要探索电化学析氢反应（HER）的高效催化剂。 MoS2被认为是HER的潜在候选催化剂，但其活性位点主要位于边缘，极其有限。在这里，我们研究了 MoS2 基面从 2H 相到 1T' 相结构转变期间 HER 的催化性能。考虑了不同类型的 2H/1T' 结构界面，并计算了这些表面上的吸附 H 自由能 (ΔGH)。 H 吸附的活性位点位于 2H/1T' 相界的 S 原子顶部。之字形 2H/1T' 界面表现出 Volmer 反应的最佳性能，ΔGH 非常接近于零。而且 Volmer-Heyrovsky 反应明显优于 Volmer-Tafel 反应。我们的研究为增加MoS2上HER基面的活性位点提供了新的思路，这种电催化机制也适用于其他过渡金属二硫属化物材料。
Exploring the highly efficient catalysts for electrochemical hydrogen evolution reaction (HER) is highly demanded in the sustainable production of hydrogen. MoS2 is recognized as the potential candidate catalyst for HER, but its active site is mainly located at the edges, which is extremely limited. Here, we have investigated the catalytic performance of HER in the MoS2 basal planes during the structural transition from 2H to 1T' phase. Different kinds of 2H/1T' structural interfaces are considered and the adsorbed H free energies (∆GH) on these surfaces were calculated. The active site for H adsorption is on top of S atoms at the 2H/1T' phase boundary. The zigzag 2H/1T' interfaces exhibit optimal performance for Volmer reaction with the ∆GH very close to zero. And the Volmer-Heyrovsky reaction is dominantly preferred to the Volmer-Tafel reaction. Our study provides a new picture to boost up the active sites of basal plane for HER on MoS2, and this electrocatalytic mechanism is also applicable for the other transition metal dichalcogenides materials.