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Structure and Stability of the (001) Surface of Co3O4
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-11-16 , DOI: 10.1021/acs.jpcc.0c06555
Linhan Liu 1 , Zhiying Cheng 1 , Yadong Li 2 , Jing Zhu 1 , Rong Yu 1
Affiliation  

Atomic-scale structures and energetics of the Co3O4 (001) surface are studied combining high-resolution transmission electron microscopy observations and density functional theory calculations. The results show that the surface remains perfectly bulk-truncated in a wide range of oxygen chemical potentials. This is in sharp contrast to Fe3O4, for which the (001) surface is stabilized by the formation of cationic point defects. Besides the well-known “subsurface cation vacancy” structure, which is stable for Fe3O4 (001) at high chemical potentials of oxygen, a new structure of Fe3O4 (001) involving surface interstitials and subsurface vacancies is shown here to be stable at low chemical potentials of oxygen. The different surface behaviors between Co3O4 and Fe3O4 can be attributed to the different formation energies of point defects.

中文翻译:

Co 3 O 4(001)表面的结构和稳定性

结合高分辨率透射电子显微镜观察和密度泛函理论计算,研究了Co 3 O 4(001)表面的原子尺度结构和高能学。结果表明,该表面在各种氧化学势中均能被完全截断。这与Fe 3 O 4形成鲜明对比,Fe 3 O 4通过形成阳离子点缺陷使(001)表面稳定。除了公知的“地下阳离子空位”结构,这对于稳定的Fe 3 ö 4(001)在氧的高化学势,Fe的新结构3 ö 4(001)涉及表面空隙和表面空位在此处显示为在低化学势的氧气中稳定。Co 3 O 4和Fe 3 O 4之间的表面行为不同可归因于点缺陷的形成能不同。
更新日期:2020-11-26
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