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The role of Se vacancies and Fe doping of nickel selenide in the water oxidation reaction
Sustainable Energy & Fuels ( IF 5.0 ) Pub Date : 2020-03-31 , DOI: 10.1039/c9se01208g Bishnupad Mohanty 1, 2, 3, 4, 5 , Bikash Kumar Jena 4, 5, 6, 7, 8 , Manikandan Kandasamy 4, 9, 10, 11, 12 , Namita Dalai 1, 2, 3, 4 , Ranjan Kumar Sahu 4, 13, 14 , R. M. Kadam 4, 15, 16, 17 , Bramhananda Chakraborty 4, 16, 17, 18, 19 , Bijayalaxmi Jena 1, 2, 3, 4
Sustainable Energy & Fuels ( IF 5.0 ) Pub Date : 2020-03-31 , DOI: 10.1039/c9se01208g Bishnupad Mohanty 1, 2, 3, 4, 5 , Bikash Kumar Jena 4, 5, 6, 7, 8 , Manikandan Kandasamy 4, 9, 10, 11, 12 , Namita Dalai 1, 2, 3, 4 , Ranjan Kumar Sahu 4, 13, 14 , R. M. Kadam 4, 15, 16, 17 , Bramhananda Chakraborty 4, 16, 17, 18, 19 , Bijayalaxmi Jena 1, 2, 3, 4
Affiliation
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The catalytic activity and reactivity of catalysts can be varied by adopting methods such as composite formation, doping with foreign atoms, and creating vacancies. Researchers are studying different catalysts to obtain clean energy from renewable energy sources. Highly competent and potential catalysts toward the oxygen evolution reaction (OER) are required for commercialisation. Transition-metal diselenides are promising electrocatalysts for OER. Combining both experimental and theoretical results, we demonstrate that both Fe incorporation and Se vacancy engineering in the catalyst NiSe2 improve the electrocatalytic activity toward OER. Fe-doped NiSe2 with Se vacancies (VSe–Ni0.70Fe0.30Se2) shows enhanced OER activity and requires an overpotential of 210 mV to achieve the current density of 10 mA cm−2. This value is much lower than that of the benchmark catalyst IrO2/C. The results of density functional theory calculations show that both Fe doping and Se vacancies increase the density of states near the Fermi level, increasing the conductivity of the VSe–Ni0.70Fe0.30Se2 catalyst. The calculations also reveal a decrease in the free energy of the reaction intermediates, resulting in enhanced electrocatalytic OER activity.
中文翻译：
硒空位和硒化镍中铁的掺杂在水氧化反应中的作用
催化剂的催化活性和反应性可通过采用诸如复合物形成，掺杂外来原子和产生空位之类的方法来改变。研究人员正在研究各种催化剂，以从可再生能源中获取清洁能源。商业化需要对氧气释放反应（OER）具有高能力和潜力的催化剂。过渡金属二硒化物是有前景的OER电催化剂。结合实验和理论结果，我们证明在催化剂NiSe 2中掺入铁和硒空位工程都提高了对OER的电催化活性。Fe掺杂的Ni掺杂NiSe 2（V Se –Ni 0.70 Fe 0.30 Se 2）显示出增强的OER活性，并且需要210 mV的超电势才能实现10 mA cm -2的电流密度。该值远低于基准催化剂IrO 2 / C的值。密度泛函理论计算的结果表明，Fe掺杂和Se空位都增加了费米能级附近的态密度，从而提高了V Se –Ni 0.70 Fe 0.30 Se 2催化剂的电导率。该计算还揭示了反应中间体的自由能的降低，导致增强的电催化OER活性。
更新日期：2020-03-31
中文翻译：
硒空位和硒化镍中铁的掺杂在水氧化反应中的作用
催化剂的催化活性和反应性可通过采用诸如复合物形成，掺杂外来原子和产生空位之类的方法来改变。研究人员正在研究各种催化剂，以从可再生能源中获取清洁能源。商业化需要对氧气释放反应（OER）具有高能力和潜力的催化剂。过渡金属二硒化物是有前景的OER电催化剂。结合实验和理论结果，我们证明在催化剂NiSe 2中掺入铁和硒空位工程都提高了对OER的电催化活性。Fe掺杂的Ni掺杂NiSe 2（V Se –Ni 0.70 Fe 0.30 Se 2）显示出增强的OER活性，并且需要210 mV的超电势才能实现10 mA cm -2的电流密度。该值远低于基准催化剂IrO 2 / C的值。密度泛函理论计算的结果表明，Fe掺杂和Se空位都增加了费米能级附近的态密度，从而提高了V Se –Ni 0.70 Fe 0.30 Se 2催化剂的电导率。该计算还揭示了反应中间体的自由能的降低，导致增强的电催化OER活性。
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