Composition and Electronic Structure of Mn3O4 and Co3O4 Cathodes in Zinc–Air Batteries: A DFT Study,The Journal of Physical Chemistry C

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Composition and Electronic Structure of Mn3O4 and Co3O4 Cathodes in Zinc–Air Batteries: A DFT Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-02-01 , DOI: 10.1021/acs.jpcc.1c09963
Fernanda Juarez ₁ , Hui Yin ₁ , Axel Groß _{1,

2}

Affiliation

The surface structures of promising cathode materials for zinc–air batteries, Mn₃O₄ and Co₃O₄, have been systematically studied under operating conditions by density functional theory calculations. The environment has been taken into account using grand canonical schemes for both gas-phase and electrochemical conditions. By analyzing the structures appearing in the calculated phase diagrams and Pourbaix diagrams in detail, we derive the factors underlying their stability in the gas phase and under electrochemical conditions. Changes in charge, oxidation states, and spin states of the metal cations on the surface are discussed, and their feasibility as active centers for the oxygen evolution and reduction reaction is thoroughly analyzed.

中文翻译：

锌空气电池中 Mn3O4 和 Co3O4 阴极的组成和电子结构：DFT 研究

有前景的锌空气电池正极材料Mn ₃ O ₄和Co ₃ O _{4的表面结构}，已通过密度泛函理论计算在操作条件下进行了系统研究。对于气相和电化学条件，使用大规范方案已将环境考虑在内。通过详细分析计算的相图和 Pourbaix 图中出现的结构，我们推导出了它们在气相和电化学条件下稳定性的因素。讨论了表面金属阳离子的电荷、氧化态和自旋态的变化，并深入分析了它们作为析氧和还原反应活性中心的可行性。

更新日期：2022-02-10

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