Using first-principles theory, we investigated the adsorption performance of CoN₄-CNT towards six small gases including NO, O₂, H₂, H₂S, NH_3, and CH₄, for exploiting its potential application for chemical gas sensors. The frontier molecular orbital theory was conducted to help understand the conductivity change of the proposed material at the presence of gas molecules. The desorption behavior of gas molecules from CoN₄-CNT surface at ambient temperature was analyzed as well to determine its suitability for sensing application. Results show that CoN₄-CNT is a promising material for O₂ and NH₃ sensing due to their desirable adsorption and desorption behaviors while not appropriate for sensing NO due to the poor desorption ability and for sensing CH₄ and H₂ given the poor adsorption behavior. Our calculation would provide a first insight into the CoN₄-embedded effect on the structural and electronic properties of single-walled CNT, and shed light on the application of CoN₄-CNT towards sensing of small gases.

中文翻译：

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Co-N 4卟啉样CNT上的少量气体吸附，用于传感器开发：一项第一性原理研究

利用第一性原理，我们研究了CoN ₄ -CNT对六种微小气体（包括NO，O ₂，H ₂，H ₂ S，NH ₃和CH _4）的吸附性能，以开发其在化学气体传感器中的潜在应用。进行了前沿分子轨道理论以帮助理解所提出的材料在存在气体分子时的电导率变化。还分析了室温下CoN ₄ -CNT表面气体分子的解吸行为，以确定其在传感应用中的适用性。结果表明，CoN ₄ -CNT是用于O ₂和NH ₃的有前途的材料由于它们的理想的吸附和解吸行为，它们不适合于检测，而由于不佳的解吸能力，它不适合于检测NO；由于吸附性能差，不适合用于检测CH ₄和H ₂。我们的计算将提供第一洞察的CoN ₄上的结构和电子性质-嵌入式效果单层CNT，并在的CoN的应用阐明₄ -CNT朝向小气体感测。