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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Revealing the Conducting Character of the beta-NiOOH Catalyst through Defect Chemistry
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Revealing the Conducting Character of the beta-NiOOH Catalyst through Defect Chemistry

机译：通过缺陷化学揭示β-NiOOH催化剂的导电性能

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摘要

Nickel oxy-hydroxide (beta-NiOOH) is one of the best used inorganic catalysts for water oxidation reaction and energy conversion. Despite the broad interest, establishing what type of vacancy defects is created and therefore whether this material is n-type or p-type has not yet been confirmed. In this article, we examine the defect chemistry of this ternary compound beta-NiOOH using density functional theory with three different approaches: PBE + U as well as the nonlocal screened-exchange hybrid functionals PBEO and HSE06. We have used thermodynamic laws with various materials as secondary materials to analytically determine the constraints that yield effective chemical potentials for calculating the vacancy formation energies at varying reservoir conditions. In addition, we have also examined the effect of the Fe doping on the vacancy formation energy of beta-NiOOH. Neutral and charged vacancy formation energy results have shown that the vacancy formation is energetically most favorable for the O and OH vacancies. Therefore, we conclude that beta-NiOOH is n-type under relevant reservoir conditions. These results based on defect chemistry analysis reveal a basic conductivity property for a most widely used material.
机译：氧氧 - 氢氧化物（Beta-NiOOH）是用于水氧化反应和能量转化的最佳无机催化剂之一。尽管有广泛的兴趣，但建立了创造了什么类型的空位缺陷，因此尚未确认该材料是否为n型或p型。在本文中，我们使用具有三种不同方法的密度泛函理论来检查该三元化合物Beta-NiOOH的缺陷化学方法：PBE + U以及非识别的筛选交换混合功能PBEO和HSE06。我们使用具有各种材料作为二级材料的热力学定律，以分析确定产生有效化学电位的约束，以计算不同的储层条件下的空位形成能量。此外，我们还研究了Fe掺杂对β-NiOOH空位形成能量的影响。中性和带电空位形成能源结果表明，空缺形成对O和OH空缺有力最有利。因此，我们得出结论，在相关储层条件下β-NiOOH是n型。基于缺陷化学分析的这些结果揭示了一种最广泛使用的材料的基本电导性。

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