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为检测油中溶解气体,应用密度泛函理论,通过计算机量子力学模拟研究了羟基侧壁修饰的(8,0)单壁碳纳米管(SWNT-OH)对变压器油中溶解气体分子C2H2、CH4、C2H4、CO、H2的吸附特性。计算得到的吸附能、净电荷转移量、作用距离及电子态密度表明,SWNT-OH对油中溶解气体分子的吸附属于物理吸附,且吸附气体分子之后,SWNT-OH的几何结构和电子结构都发生了变化。SWNT-OH对有机分子(C2H2、CH4、C2H4)的吸附能力大于对无机分子(CO、H2)的吸附能力,在有机分子中对C2H2的吸附能力最大。因此,预测SWNT-OH可以作为检测变压器油中溶解的C2H2气体的新型气体传感器。
In order to detect dissolved gas in oil, density functional theory (DFT) was used to study the effect of SWNT-OH modified by hydroxy-side wall on the solubility of C2H2, CH4 , C2H4, CO, H2 adsorption characteristics. Calculated adsorption energy, net charge transfer, distance of action and electronic density of states indicate that SWNT-OH adsorbs dissolved gas molecules in the oil and belongs to physical adsorption. After adsorbing gas molecules, the SWNT-OH geometry and electronic structure Has changed. The adsorption capacity of SWNT-OH to organic molecules (C2H2, CH4, C2H4) is greater than that of inorganic molecules (CO, H2), and the adsorption capacity of C2H2 to organic molecules is the largest. Therefore, it is predicted that SWNT-OH can be used as a new type of gas sensor for detecting dissolved C2H2 gas in transformer oil.