MoSe 纳米片用于甲醇和乙醇蒸气的检测：DFT 研究。
MoSe nanosheets for detection of methanol and ethanol vapors: A DFT study.
机构信息
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.
School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India.
出版信息
J Mol Graph Model. 2018 May;81:97-105. doi: 10.1016/j.jmgm.2018.02.011. Epub 2018 Mar 7.
We report the adsorption properties of methanol (ML) and ethanol (EL) vapor molecules on to the monolayer MoSe surface. Before, studying the adsorption behavior, the structural stability of MoSe monolayer is ensured with formation energy. The stable monolayer MoSe nanosheet is used as a base material for the adsorption of ML and EL vapor molecules. The interaction of ML and EL vapors on MoSe surface layer is explored using the adsorption energy, energy gap variation and Bader charge analysis. We noticed the band gap variation between 1.43 and 1.88 eV upon adsorption of methanol and ethanol vapors on to MoSe nanosheets. Also the adsorption energy is found in the range of -0.375 to -0.732 eV upon the interaction of alcohol molecules on MoSe flakes. Besides, the density of states (DOS) spectrum and electron density clearly envisions the adsorption properties of ML and EL vapors on to the MoSe monolayers. Furthermore, a short recovery time is noticed for MoSe nanosheet material upon desorption of methanol and ethanol molecules. Moreover, the variation in the resistance of MoSe base material is noticed upon adsorption of ML and EL molecules. The findings show that monolayer MoSe nanosheets can be used as a chemi-resistance to detect the presence of ML and EL vapors in the environment.
我们报告了甲醇（ML）和乙醇（EL）蒸气分子在单层 MoSe 表面上的吸附特性。在研究吸附行为之前，通过形成能确保了 MoSe 单层的结构稳定性。稳定的单层 MoSe 纳米片被用作吸附 ML 和 EL 蒸气分子的基础材料。使用吸附能、能隙变化和 Bader 电荷分析研究了 ML 和 EL 蒸气在 MoSe 表面层上的相互作用。我们注意到，在甲醇和乙醇蒸气吸附到 MoSe 纳米片上时，能带隙在 1.43 和 1.88 eV 之间发生变化。此外，在醇分子与 MoSe 薄片相互作用时，吸附能在-0.375 至-0.732 eV 的范围内。此外，态密度（DOS）谱和电子密度清楚地说明了 ML 和 EL 蒸气在 MoSe 单层上的吸附特性。此外，在甲醇和乙醇分子解吸时，MoSe 纳米片材料的恢复时间很短。此外，在吸附 ML 和 EL 分子时，注意到 MoSe 基底材料的电阻发生变化。研究结果表明，单层 MoSe 纳米片可用作化学电阻，以检测环境中 ML 和 EL 蒸气的存在。
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