NiOOH的结构和催化：原子模拟的最新进展,The Journal of Physical Chemistry C

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NiOOH的结构和催化：原子模拟的最新进展
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-12-06 , DOI: 10.1021/acs.jpcc.1c06170
Ye-Fei Li ₁ , Ji-Li Li ₁ , Zhi-Pan Liu ₁

Affiliation

NiOOH 是最有前途的水和有机分子电氧化催化剂之一。近年来，伴随着优化催化剂的长期实验实践，主要基于密度泛函理论（DFT）计算的原子模拟已经进行，以揭示 NiOOH 的原子结构和催化反应机理。由于结构的复杂性和电子结构计算的难度，第一性原理方法的准确性和结构模型的有效性备受关注。该观点旨在概述 NiOOH 结构和催化的原子模拟的现状。我们首先介绍了通过最新的全局优化方法结合机器学习潜力获得的 NiOOH 相和结构。然后通过比较不同理论水平的性能来描述 NiOOH 的电子结构，特别是那些基于 PBE+U 和 DFT 计算中的混合泛函。最后，以水分解的析氧反应为例，详细阐述了纯、有缺陷和 Fe 掺杂的 NiOOH 表面的催化机制，并深入了解了掺杂体系的特殊活性。还讨论了 NiOOH 理论研究的进一步方向。和 Fe 掺杂的 NiOOH 表面，并提供对掺杂系统特殊活性的见解。还讨论了 NiOOH 理论研究的进一步方向。和 Fe 掺杂的 NiOOH 表面，并提供对掺杂系统特殊活性的见解。还讨论了 NiOOH 理论研究的进一步方向。

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Structure and Catalysis of NiOOH: Recent Advances on Atomic Simulation

NiOOH is one of the most promising catalysts for electrooxidation of water and organic molecules. Accompanying the long experimental practice to optimize the catalyst, atomic simulations, mainly based on density functional theory (DFT) calculations, have been performed in recent years to reveal the atomic structure of NiOOH and the reaction mechanism in catalysis. Due to both the structural complexity and the difficulty in computing the electronic structure, there are great concerns over the accuracy of first-principles methods and the validity of the structure models. This Perspective serves to overview the current status of atomic simulation on the structure and catalysis of NiOOH. We first present NiOOH phases and structures obtained by the latest global optimization methods in combination with machine learning potentials. The electronic structures of NiOOH are then described by comparing the performance of different theoretical levels, in particular, those based on PBE+U and hybrid functionals in DFT calculations. Finally, taking the oxygen evolution reaction of water splitting as the example, we elaborate the catalytic mechanism on pure, defective, and Fe-doped NiOOH surfaces and provide insights into the exceptional activity of the doped system. The further directions for theoretical investigations on NiOOH are also discussed.

更新日期：2021-12-16

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