气体分子（C2H6， CO, H2S, CH2O， CH4和CO2）在GeC单层上的吸附：第一性原理研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-04-24 DOI:10.1016/j.comptc.2025.115263

Sha Luo , Rui Tu , Wei Liu , Jiacheng Li , Jing Li , Keliang Wang , Ju Guo , Song Li , Xiangyu Dai

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引用次数: 0

摘要

气体传感器对于环境监测和工业安全至关重要。由于某些气体的毒性和风险，开发高效、灵敏、稳定的气敏材料对于实时检测至关重要。本研究采用密度泛函理论（DFT）研究了GeC单层膜对C2H6、CO、H2S、CH2O、CH4和CO2的吸附和传感性能。通过吸附能、电荷转移、态密度（DOS）、能带结构、灵敏度和解吸时间分析，对其检测能力进行了评价。结果表明，GeC对CO和CH2O具有较强的吸附能力，灵敏度高，选择性好，脱附速度快（7.53 × 10−11 s和8.76 × 10−10 s），保证了良好的可逆性和检测效率。此外，ELF分析证实了物理吸附机制，而能带结构和DOS计算揭示了由于气体吸附而导致的电子性质变化。这些发现表明，GeC单层膜具有高效、稳定和可重复使用的特点，是一种很有前途的CO和CH2O气体传感器。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Adsorption of gas molecules (C2H6, CO, H2S, CH2O, CH4, and CO2) on GeC monolayer: A first-principles study

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Adsorption of gas molecules (C2H6, CO, H2S, CH2O, CH4, and CO2) on GeC monolayer: A first-principles study

Gas sensors are essential for environmental monitoring and industrial safety. Due to the toxicity, and risks of certain gases, developing efficient, sensitive, and stable gas sensing materials is crucial for real-time detection. This study employs density functional theory (DFT) to investigate the adsorption and sensing properties of GeC monolayer for C₂H₆, CO, H₂S, CH₂O, CH₄, and CO₂. Through adsorption energy, charge transfer, density of states (DOS), band structure, sensitivity, and desorption time analysis, we assess its detection capability. The results show that GeC exhibits strong adsorption for CO and CH₂O, with high sensitivity, excellent selectivity, and ultrafast desorption (7.53 × 10⁻¹¹ s and 8.76 × 10⁻¹⁰ s), ensuring good reversibility and efficient detection. Additionally, ELF analysis confirms a physisorption mechanism, while band structure and DOS calculations reveal electronic property changes due to the gas adsorption. These findings establish GeC monolayer as a promising gas sensor for CO and CH₂O, possessing high efficiency, stability, and reusability.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.