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Role of non-metallic atoms in enhancing the catalytic activity of nickel-based compounds for hydrogen evolution reaction

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Abstract

The transition-metal compounds (MX) have gained wide attention as hydrogen evolution reaction (HER) electrocatalysts; however, the interaction between the non-metallic atom (X) and the metal atom (M) in MX, and the role of X in the enhanced catalytic activity of MX, are still ambiguous. In this work, we constructed a simple model [X/Ni(100)] to decipher the contribution of X towards enhancing the catalytic activity of NiX, which allows us to accurately predict the trend in HER catalytic activity of NiX based on the easily accessible physico-chemical characteristics of X. Theoretical calculations showed that the electronegativity (χX) and the principle quantum number (nX) of X are two important descriptors for evaluating and predicting the HER catalytic activity of NiX catalysts effectively. X atoms in the VIA group can enhance the HER activity of X/Ni(100) more significantly than those in the second period due to the large χX or nX. At a relatively low X coverage, the S/Ni(100) possesses the best HER activity among all of the discussed X/Ni(100) models, and the optimum surface S : Ni atomic ratio is about 22–33%. Further experiments demonstrated that the Ni–Ni3S2 catalyst with a surface S : Ni atomic ratio of 28.9% exhibits the best catalytic activity and lowest charge transfer resistance. The trend in catalytic activity of NiX with differing X offers a new possible strategy to exploit MX materials and design new active catalysts rationally.

Graphical abstract: Role of non-metallic atoms in enhancing the catalytic activity of nickel-based compounds for hydrogen evolution reaction

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Publication details

The article was received on 10 Nov 2017, accepted on 31 Dec 2017 and first published on 04 Jan 2018


Article type: Edge Article
DOI: 10.1039/C7SC04851C
Citation: Chem. Sci., 2018, Advance Article
  • Open access: Creative Commons BY-NC license
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    Role of non-metallic atoms in enhancing the catalytic activity of nickel-based compounds for hydrogen evolution reaction

    X. Zheng, L. Peng, L. Li, N. Yang, Y. Yang, J. Li, J. Wang and Z. Wei, Chem. Sci., 2018, Advance Article , DOI: 10.1039/C7SC04851C

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