Self-Supported Ternary Ni–S–Se Nanorod Arrays as Highly Active Electrocatalyst for Hydrogen Generation in Both Acidic and Basic Media: Experimental Investigation and DFT Calculation,ACS Applied Materials & Interfaces

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Self-Supported Ternary Ni–S–Se Nanorod Arrays as Highly Active Electrocatalyst for Hydrogen Generation in Both Acidic and Basic Media: Experimental Investigation and DFT Calculation
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2018-01-12 00:00:00 , DOI: 10.1021/acsami.7b14506
Huijie Meng ₁ , Wenjuan Zhang ₁ , Zizai Ma _{1,

2} , Fei Zhang ₁ , Bin Tang ₁ , Jinping Li ₃ , Xiaoguang Wang _{1,

3}

Affiliation

In this study, a novel three-dimensional self-supported ternary NiS–Ni₉S₈–NiSe nanorod (NR) array cathode has been successfully in situ constructed by a two-step hydrothermal route. When applied to hydrogen evolution, the synthesized NiS–Ni₉S₈–NiSe-NR electrode demonstrates optimized electrocatalytic activity and long-term durability, only requiring overpotentials as low as 120 and 112 mV to drive 10 mA cm^–2 for hydrogen evolution reaction in 0.5 M H₂SO₄ and 1.0 M KOH, respectively. Density functional theory calculation reveals that after Se doping Se 3d orbitals are bonded to Ni 3d orbitals and S p orbitals near Fermi level, attesting a significant electron transfer between nickel and selenium atoms. The success of enhancing the electrocatalytic performance via introducing the Se dopant holds great promise for the potential optimization of other transition-metal compounds in highly efficient electrochemical water splitting for large-scale hydrogen production.

中文翻译：

自支撑三元Ni-S-Se纳米棒阵列作为酸性和碱性介质中产氢的高活性电催化剂：实验研究和DFT计算

在这项研究中，已经成功地通过两步水热法原位构建了新型的三维自支撑三元NiS–Ni ₉ S ₈ –NiSe纳米棒（NR）阵列阴极。当用于析氢时，合成的NiS–Ni ₉ S ₈ –NiSe-NR电极表现出优化的电催化活性和长期耐久性，仅需低至120和112 mV的超电势即可驱动10 mA cm ^–2的析氢反应在0.5 MH ₂ SO _4中和1.0 M KOH分别。密度泛函理论计算表明，在Se掺杂后，Se 3d轨道与费米能级附近的Ni 3d轨道和S p轨道结合，证明了镍和硒原子之间的显着电子转移。通过引入Se掺杂剂来增强电催化性能的成功，为大规模生产氢气的高效电化学水分解中其他过渡金属化合物的潜在优化提供了广阔的前景。

更新日期：2018-01-12

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