Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction†,Journal of Materials Chemistry A

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Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction†
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2019-01-30 00:00:00 , DOI: 10.1039/c8ta11286j
Tongtong Wang _{1,

2,

3,

4,

5} , Xiaosong Guo _{6,

7,

8,

9} , Jingyan Zhang _{1,

2,

3,

4,

5} , Wen Xiao _{10,

11,

12} , Pinxian Xi _{3,

5,

13,

14,

15} , Shanglong Peng _{1,

2,

3,

4,

5} , Daqiang Gao _{1,

2,

3,

4,

5}

Affiliation

Key Laboratory for Magnetism and Magnetic Materials of MOE
Key Laboratory of Special Function Materials and Structure Design of MOE
Lanzhou University
Lanzhou 730000
People's Republic of China
College of Materials Science and Engineering
Qingdao University of Science and Technology
Qingdao 266061
China
Department of Material Science and Engineering
National University of Singapore
Singapore
Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province
The Research Center of Biomedical Nanotechnology
Lanzhou

As a narrow bandgap semiconductor, NiS₂ is promising to be an efficient electrocatalyst towards hydrogen evolution reactions (HER) by regulating the local electronic structure. The mechanism of transition metal doping to improve the electrocatalytic performance of NiS₂ is not comprehensively reported yet. To this end, we first conduct systematic research on the HER activity of transition metal-doped NiS₂ electrocatalysts by first principles calculations. The results indicate that dopants can activate more HER active sites and improve the electrical conductivity of NiS₂, where the Fe element is demonstrated to be the best candidate. Experimentally, the electrochemical measurement results reveal that Fe-doped NiS₂ electrocatalysts have enhanced HER electrocatalytic performance and great durability compared to pure NiS₂. This work provides a path for the rational design of HER electrocatalysts by transition metal doping.

中文翻译：

过渡金属掺杂对 NiS ₂的电子结构调节，以促进氢释放反应†

作为一种窄带隙半导体，NiS ₂有望通过调节局部电子结构成为一种有效的氢生成反应（HER）电催化剂。过渡金属掺杂以改善NiS ₂的电催化性能的机理尚未全面报道。为此，我们首先通过第一性原理计算，对过渡金属掺杂的NiS ₂电催化剂的HER活性进行了系统的研究。结果表明，掺杂剂可以激活更多的HER活性位点并改善NiS _2的电导率，其中Fe元素被证明是最佳候选者。在实验上，电化学测量结果表明掺铁的NiS ₂与纯NiS ₂相比，该电催化剂具有增强的HER电催化性能和出色的耐久性。这项工作为通过过渡金属掺杂合理设计HER电催化剂提供了一条途径。

更新日期：2019-01-30

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