Soumane Mouad, Lahlou Houda, Fazouan Nejma
Laboratory of Nanostructures and Advanced Materials, Mechanics and Thermofluids, Faculty of Sciences and Technologies, Hassan II University of Casablanca, B.P 146, 20650, Mohammedia, Morocco.
Laboratory of Materials, Signal, Systems and Physical Modeling, Faculty of Science, University Ibnou Zohr, Agadir, Morocco.
J Mol Model. 2025 Jan 22;31(2):58. doi: 10.1007/s00894-025-06282-2.
Designing efficient sensitive materials for the detection of volatile organic compounds (VOCs) such as ethanol, acetone, and benzene is stringent owing to the significant environmental and health risks induced by these compounds, in addition to their role as biomarkers for chronic diseases and food quality. This study investigates the adsorption mechanisms of VOC molecules (ethanol, acetone, and benzene) on both non-oxidized and oxidized SnO (110) monolayers and identifies the most suitable surface for gas sensing applications. For this, we examined structural properties, adsorption energies, density of states, gas responses, and recovery times. Additionally, we identified the most stable adsorption sites for each gas. Our results indicate that the oxidized SnO surface exhibits superior adsorption properties, response sensitivity, and recovery times, making it more effective for detecting VOC molecules, with particularly high sensitivity to ethanol. These findings are consistent with reported experimental results.
The calculations were performed using density functional theory (DFT), implemented in the Quantum ESPRESSO code. The Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional was employed, along with a plane-wave basis set and a cutoff energy of 65 Ry. A comprehensive analysis of various VOC gas interactions with SnO surfaces was identified by examining the most stable adsorption sites for each gas.
设计用于检测挥发性有机化合物（VOCs）（如乙醇、丙酮和苯）的高效敏感材料具有严格要求，这是因为这些化合物不仅会引发重大的环境和健康风险，还作为慢性疾病和食品质量的生物标志物。本研究调查了VOC分子（乙醇、丙酮和苯）在未氧化和氧化的SnO（110）单层上的吸附机制，并确定了最适合气体传感应用的表面。为此，我们研究了结构性质、吸附能、态密度、气体响应和恢复时间。此外，我们还确定了每种气体最稳定的吸附位点。我们的结果表明，氧化的SnO表面表现出优异的吸附性能、响应灵敏度和恢复时间，使其在检测VOC分子方面更有效，对乙醇具有特别高的灵敏度。这些发现与已报道的实验结果一致。
计算使用密度泛函理论（DFT），通过Quantum ESPRESSO代码实现。采用了Perdew-Burke-Ernzerhof（PBE）交换关联泛函，以及平面波基组和65 Ry的截止能量。通过检查每种气体最稳定的吸附位点，对各种VOC气体与SnO表面的相互作用进行了全面分析。
