Theoretical and Experimental Insight into the Effect of Nitrogen Doping on Hydrogen Evolution Activity of Ni_3S_2 in Alkaline Medium

Kou Tianyi; Smart Tyler; Yao Bin; Chen Irwin; Thota David; Ping Yuan; Li Yat

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Theoretical and Experimental Insight into the Effect of Nitrogen Doping on Hydrogen Evolution Activity of Ni_3S_2 in Alkaline Medium

机译：氮掺杂对碱性介质中Ni_3S_2析氢活性影响的理论和实验研究

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Nickel sulfide (Ni3S2) is a promising hydrogen evolution reaction (HER) catalyst by virtue of its metallic electrical conductivity and excellent stability in alkaline medium. However, the reported catalytic activities for Ni3S2 are still relatively low. Herein, an effective strategy to boost the H adsorption capability and HER performance of Ni3S2 through nitrogen (N) doping is demonstrated. N-doped Ni3S2 nanosheets achieve a fairly low overpotential of 155 mV at 10 mA cm(-2) and an excellent exchange current density of 0.42 mA cm(-2) in 1.0 m KOH electrolyte. The mass activity of 16.9 mA mg(-1) and turnover frequency of 2.4 s(-1) obtained at 155 mV are significantly higher than the values reported for other Ni3S2-based HER catalysts, and comparable to the performance of best HER catalysts in alkaline medium. These experimental data together with theoretical analysis suggest that the outstanding catalytic activity of N-doped Ni3S2 is due to the enriched active sites with favorable H adsorption free energy. The activity in the Ni3S2 is highly correlated with the coordination number of the surface S atoms and the charge depletion of neighbor Ni atoms. These new findings provide important guidance for future experimental design and synthesis of optimal HER catalysts.

机译：硫化镍（Ni3S2）具有金属导电性和在碱性介质中的出色稳定性，是一种很有前途的析氢反应（HER）催化剂。但是，据报道对Ni3S2的催化活性仍然较低。在本文中，展示了通过氮（N）掺杂提高Ni3S2的H吸附能力和HER性能的有效策略。 N掺杂的Ni3S2纳米片在10 mA cm（-2）时实现了155 mV的相当低的过电势，并且在1.0 m KOH电解质中具有0.42 mA cm（-2）的优异交换电流密度。在155 mV下获得的16.9 mA mg（-1）的质量活度和2.4 s（-1）的周转频率显着高于其他基于Ni3S2的HER催化剂报道的值，与最佳HER催化剂的性能可比碱性介质。这些实验数据和理论分析表明，N掺杂的Ni3S2出色的催化活性是由于富集的活性中心具有良好的H吸附自由能。 Ni 3 S 2中的活性与表面S原子的配位数和相邻的Ni原子的电荷消耗高度相关。这些新发现为未来的实验设计和最佳HER催化剂的合成提供了重要的指导。

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来源
《Advanced energy materials》 |2018年第19期|1703538.1-1703538.8|共8页
作者
Kou Tianyi; Smart Tyler; Yao Bin; Chen Irwin; Thota David; Ping Yuan; Li Yat;
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作者单位

Univ Calif Santa Cruz, Dept Chem & Biochem, 1156 High St, Santa Cruz, CA 95064 USA;

Univ Calif Santa Cruz, Dept Chem & Biochem, 1156 High St, Santa Cruz, CA 95064 USA;

Univ Calif Santa Cruz, Dept Chem & Biochem, 1156 High St, Santa Cruz, CA 95064 USA;

Univ Calif Santa Cruz, Dept Chem & Biochem, 1156 High St, Santa Cruz, CA 95064 USA;

Univ Calif Santa Cruz, Dept Chem & Biochem, 1156 High St, Santa Cruz, CA 95064 USA;

Univ Calif Santa Cruz, Dept Chem & Biochem, 1156 High St, Santa Cruz, CA 95064 USA;

Univ Calif Santa Cruz, Dept Chem & Biochem, 1156 High St, Santa Cruz, CA 95064 USA;

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正文语种 eng
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关键词
alkaline media; DFT simulations; hydrogen evolution reaction; Ni3S2 nanosheets; nitrogen doping;

机译：碱性介质DFT模拟析氢反应Ni3S2纳米片氮掺杂;

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Theoretical and Experimental Insight into the Effect of Nitrogen Doping on Hydrogen Evolution Activity of Ni_3S_2 in Alkaline Medium

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