Atomic Structure and Properties of SnO2 (100) and (101) Surfaces and (301) Steps in the (100) Surface,The Journal of Physical Chemistry C

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Atomic Structure and Properties of SnO2 (100) and (101) Surfaces and (301) Steps in the (100) Surface
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-12-04 , DOI: 10.1021/acs.jpcc.0c10182
Shengsheng Liu ₁ , Linhan Liu ₁ , Zhiying Cheng ₁ , Jing Zhu ₁ , Rong Yu ₁

Affiliation

The atomic and electronic structures of SnO₂ surfaces are closely related to their catalysis and gas detection properties. In this study, the atomic structure of SnO₂ (100) and (101) surfaces has been directly imaged by aberration-corrected transmission electron microscopy. Combined with density functional theory calculations and image simulations, we show that the (100) and (101) surfaces are terminated with Sn, with large outward relaxations. Bond valence analysis indicates that the surface stability can be attributed to the dual oxidation states (+4 and + 2) that are stable for Sn. For both surfaces, the oxidation state of Sn at the surface is reduced to +2 to compensate the surface polarity. The (301) facets that form steps at the (100) surface are also reduced, with SnO stoichiometry and + 2 oxidation state for Sn.

中文翻译：

SnO ₂（100）和（101）表面以及（100）表面中的（301）台阶的原子结构和性质

SnO ₂表面的原子和电子结构与其催化和气体检测特性密切相关。在这项研究中，SnO ₂的原子结构（100）和（101）表面已通过像差校正的透射电子显微镜直接成像。结合密度泛函理论计算和图像模拟，我们显示（100）和（101）表面以Sn终止，具有较大的向外松弛。键合价分析表明，表面稳定性可归因于对Sn稳定的双重氧化态（+4和+ 2）。对于两个表面，表面处的Sn的氧化态都降低到+2，以补偿表面极性。在SnO的化学计量比和Sn的+ 2氧化态下，在（100）表面形成台阶的（301）面也减少了。

更新日期：2020-12-17

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