Activation of MoS2 Basal Planes for Hydrogen Evolution by Zinc
Activation of MoS2 Basal Planes for Hydrogen Evolution by Zinc
复制标题
锌激活 MoS2 基底面析氢
DOI：
10.1002/anie.201812475
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Xu Qun
中科院分区：
文献类型：
--
作者：
Wu Wenzhuo;Niu Chunyao;Wei Cong;Jia Yu;Li Chong;Xu Qun
二硫化钼(MoS_2)作为一种潜在的富土电催化剂，已被广泛研究用于析氢反应(HER)。缺陷工程和异质元素掺杂是提高HER催化活性的有效方法，因此有必要探索一条同时实现MoS2的面内空位工程和元素掺杂的有效途径。在本研究中，锌是一种低成本和中等活性的金属，通过在MoS2上一步产生硫空位和锌掺杂来实现这一策略。密度泛函理论计算表明，锌原子不仅降低了S空位的形成能，而且有助于降低靠近锌原子的S空位的ΔH。在最佳锌还原MoS_2(锌@MoS_2)的例子中，激活的基面对HER活性有贡献，在10−mA cm_2处的过电势为194 mV，较低的塔菲尔斜率为78 mV/−。
Molybdenum disulfide (MoS2) has been widely studied as a potential earth‐abundant electrocatalyst for the hydrogen‐evolution reaction (HER). Defect engineering and heteroelemental doping are effective methods to enhance the catalytic activity in the HER, so exploring an efficient route to simultaneously achieve in‐plane vacancy engineering and elemental doping of MoS2is necessary. In this study, Zinc, a low‐cost and moderately active metal, has been used to realize this strategy by generation of sulfur vacancies and zinc doping on MoS2in one step. Density functional theory calculations reveal that the zinc atoms not only lower the formation energy of S vacancies, but also help to decrease ΔGHof S‐vacancy sites near the Zn atoms. At an optimal zinc‐reduced MoS2(Zn@MoS2) example, the activated basal planes contribute to the HER activity with an overpotential of −194 mV at 10 mA cm−2and a low Tafel slope of 78 mV/dec.