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First-Principles Study of the Interaction of H 2 O 2 with the SnO 2 (110) Surface
Journal of Contemporary Physics (Armenian Academy of Sciences) ( IF 0.6 ) Pub Date : 2020-09-01 , DOI: 10.3103/s1068337220030020 M. A. Aghamalyan , A. A. Hunanyan , V. M. Aroutiounian , M. S. Aleksanyan , A. G. Sayunts , H. A. Zakaryan
中文翻译：
H 2 O 2与SnO 2（110）表面相互作用的第一性原理研究
更新日期：2020-09-02
Journal of Contemporary Physics (Armenian Academy of Sciences) ( IF 0.6 ) Pub Date : 2020-09-01 , DOI: 10.3103/s1068337220030020 M. A. Aghamalyan , A. A. Hunanyan , V. M. Aroutiounian , M. S. Aleksanyan , A. G. Sayunts , H. A. Zakaryan
Abstract
The interaction of H2O2 with the stoichiometric surface of (110) SnO2 was studied by first principle methods. Relaxed geometries, adsorption energies, and charge transfer between the molecule and the surface were calculated for several starting configurations of the H2O2 molecule and the SnO2 surface. The most probable adsorption sites and their optimized geometries are presented.
中文翻译：
H 2 O 2与SnO 2（110）表面相互作用的第一性原理研究
摘要
通过第一原理方法研究了H 2 O 2与（110）SnO 2的化学计量表面的相互作用。对于H 2 O 2分子和SnO 2表面的几种初始构型，计算了弛豫的几何形状，吸附能和分子与表面之间的电荷转移。介绍了最可能的吸附位及其优化的几何形状。
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