Surface Structures of Mn3O4 and the Partition of Oxidation States of Mn,The Journal of Physical Chemistry Letters

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Surface Structures of Mn3O4 and the Partition of Oxidation States of Mn
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-06-11 , DOI: 10.1021/acs.jpclett.1c01422
Shengsheng Liu ₁ , Linhan Liu ₁ , Zhiying Cheng ₁ , Jing Zhu ₁ , Rong Yu ₁

Affiliation

The Mn(III) ions at Mn₃O₄ surface are hypothesized to contribute to catalytic activity in oxygen reduction reaction. However, the surface structure and stability of Mn₃O₄ are far less understood. Here, the atomic structures of the widespread (101) and (001) surfaces of Mn₃O₄ are determined by combining aberration-corrected transmission electron microscopy and DFT calculations. The surface stabilization mechanisms and the oxidation states of Mn are revealed and correlated to the catalytic activity of the surfaces. The results show that the (101) surface undergoes a subsurface reconstruction, forming a rock-salt-type surface layer. The Mn(III) ions are in the outermost layer of the (001) surface but in the subsurface of the (101) surface. The surface partition of the Mn(III) ions provides a microscopic understanding to the observed higher catalytic activity of the (001) surface relative to the (101) surface and would contribute to further development of novel catalysts based on Mn₃O₄.

中文翻译：

Mn ₃ O _{4 的}表面结构和Mn氧化态的分配

Mn ₃ O ₄表面的Mn(III)离子被假设有助于氧还原反应中的催化活性。然而，人们对Mn ₃ O ₄的表面结构和稳定性知之甚少。这里，Mn ₃ O ₄广泛的（101）和（001）表面的原子结构是通过结合像差校正的透射电子显微镜和 DFT 计算来确定的。揭示了表面稳定机制和 Mn 的氧化态，并与表面的催化活性相关。结果表明，(101)面发生次表层重构，形成岩盐型表层。Mn(III) 离子位于(001) 表面的最外层，但位于(101) 表面的亚表面。Mn(III) 离子的表面分配为观察到的(001) 表面相对于(101) 表面更高的催化活性提供了微观理解，并将有助于进一步开发基于Mn ₃ O ₄的新型催化剂。

更新日期：2021-06-24

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