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Oxygen Chemisorption on the Surface of an In 2 O 3 (011) Nanocrystal
Inorganic Materials ( IF 0.9 ) Pub Date : 2020-11-16 , DOI: 10.1134/s0020168520110060
K. S. Kurmangaleev , T. Yu. Mikhailova , L. I. Trakhtenberg

Abstract—

Density-functional calculations are used to study the structural and electronic properties of stoichiometric and imperfect In2O3 (011) surfaces. We calculate energies of formation of neutral oxygen vacancies on the surface of an indium oxide nanocrystal and analyze the adsorption of an oxygen atom in its ground (triplet) state on a model imperfect surface having O4 vacancies in different charge states. The results indicate that adsorption on a \(V_{{\text{O}}}^{{2 + }}\) vacancy is the most energetically favorable and that the oxygen atom involved switches from a triplet state to a singlet one. We consider oxygen molecule adsorption from different initial geometric configurations on neutral O1–6 vacancies.



中文翻译:

In 2 O 3(011)纳米晶体表面的氧化学吸附

摘要-

密度泛函计算用于研究化学计量和不完美的2 O 3(011)表面的结构和电子性质。我们计算在氧化铟纳米晶体表面上形成中性氧空位的能量,并分析在基态(三重态)的氧原子在具有不同电荷状态的O 4空位的模型不完善表面上的吸附。结果表明,\(V _ {{\ text {O}}} ^ {{2 +}} \)空位上的吸附是最有利的,所涉及的氧原子从三重态转换为单重态。我们考虑中性O 1–6空位上不同初始几何构型的氧分子吸附。

更新日期:2020-11-17
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