Abstract

Two-dimensional tin dioxide is a promising material that can be widely used in gas sensors. The interaction of water molecules with two-dimensional tin dioxide was investigated in this work using first principles (ab initio) methods. The adsorption energies, charge transfer, density of states and electron localization functions (ELF) are calculated for various adsorption structures. As a result, it was shown that during the interaction of water molecules and two-dimensional tin dioxide physical adsorption occurs (not chemical).

中文翻译：

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水分子与二维二氧化锡的相互作用

摘要

二维二氧化锡是一种很有前途的材料，可广泛应用于气体传感器。在这项工作中使用第一性原理（从头算）方法研究了水分子与二维二氧化锡的相互作用。计算各种吸附结构的吸附能、电荷转移、态密度和电子局域化函数 (ELF)。结果表明，在水分子与二维二氧化锡相互作用的过程中会发生物理吸附（非化学吸附）。