Interface engineering of heterogeneous transition metal chalcogenides for electrocatalytic hydrogen evolution.
Interface engineering of heterogeneous transition metal chalcogenides for electrocatalytic hydrogen evolution.
复制标题
电催化析氢非均相过渡金属硫族化合物的界面工程。
DOI：
10.1039/d1na00768h
复制
发表时间：
2022-02-01
影响因子：
4.7
通讯作者：
中科院分区：
文献类型：
--
作者：
MoS 2和MoSe 2被认为是有前途的析氢反应（HER）电催化剂，但活性中心主要位于边缘，限制了它们的电化学效率。本文采用密度泛函理论（DFT）计算方法，在MoSSe和MoS 2-MoSe 2异质结构中引入2 H-1 T ′界面结构，以增强基底面的HER活性.研究了不同2 H-1 T ′界面结构的结构稳定性和电子性质，并用H吸附自由能（ΔGH）评价了HER活性.沿界面边界的H吸附自由能沿着非常接近于零，并且HER的最佳位置是S或Se原子，它们与三个Mo原子键合并且位于由三个Mo原子和三个卤素原子组成的六方环的中心。我们的研究提供了一种不同的方法来激活基面，有效地提高过渡金属二硫属化物材料的电化学HER性能。本文报道了一种通过界面工程活化异质过渡金属硫族化合物基面的电催化析氢方法。
MoS2 and MoSe2 are recognized as promising electrocatalysts for the hydrogen evolution reaction (HER), but the active sites are mainly located on the edge, limiting their electrochemical efficiency. Here we have introduced the 2H-1T′ interface structures in MoSSe and MoS2–MoSe2 heterostructures to enhance the HER activity in the basal planes by using the density functional theory (DFT) calculations. The structural stability and electronic properties of different 2H-1T′ interface structures are investigated and the HER activities are evaluated by using the H adsorption free energy (ΔGH). The H adsorption free energy along the interface boundaries is very close to zero, and the optimal sites for the HER are the S or Se atoms, which are bonded with three Mo atoms and located in the center of a hexagonal ring composed of three Mo atoms and three halogen atoms. Our study provides a different approach to activate the basal planes and efficiently improve the electrochemical HER performance of transition metal dichalcogenide materials. We report an approach of activating the basal planes of heterogeneous transition metal chalcogenides by interface engineering for electrocatalytic hydrogen evolution.
登录
查看更多内容
影响因子：
15
作者：
Li, Yanguang;Wang, Hailiang;Dai, Hongjie
通讯作者：
Dai, Hongjie
影响因子：
4.6
作者：
Dincer, Ibrahim
通讯作者：
Dincer, Ibrahim
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
15
作者：
Hinnemann, B;Moses, PG;Norskov, JK
通讯作者：
Norskov, JK
影响因子：
8.6
作者：
Bollinger, MV;Lauritsen, JV;Besenbacher, F
通讯作者：
Besenbacher, F