羟基碳纳米管吸附SF6放电分解组分的DFT计算

本文根据密度泛函理论(density functional theory , DFT), 采用MS分子动力学仿真软件对羟基修饰的单壁碳纳米管(SWNT-OH) 吸附SF₆局部放电分解的四种主要组分SOF₂, SO₂F₂, SO₂和CF₄进行了详细的理论计算, 通过分析气体分子和SWNT-OH的前线轨道, 吸附过程中吸附能、电荷转移量和电子态密度的情况, 以及吸附前后SWNT-OH能隙的变化, 评判了SWNT-OH对气体分子的敏感性和选择性, 给出了SWNT-OH是否可以制备气体传感器检测SF₆局部放电分解组分的理论依据.

DFT calculations on the adsorption of component SF6 decomposed under partial discharge onto carbon nanotubes modified by -OH

Partial discharge (PD) in gas insulated switchgear (GIS) is one of important factors causing accidents. The PD can lead to the decomposition of SF₆, generating different gas components. To detect and analyze the decomposed characteristic components of SF₆ under PD is significant for fault diagnosis of GIS. However, how to detect the characteristic components from mixed gas components is a main puzzler. In this paper, the molecular dynamics simulation software of MS is used to calculate accurately the process of single-wall carbon nannobutes modified by hydroxide radical (SWNT-OH) adsorbing the main components of SF₆ decomposed under PD. The main components contain SOF₂, SO₂F₂, SO₂ and CF₄. By analyzing the frontier orbital of gas molecules and SWNT-OH, as well as adsorption energy, charge transfer and the electronic density of states in the adsorption process, and the values of energy gap after SWNT-OH adsorbing the gas molecules, the sensitivity and the selectivity of SWNT-OH on gas molecules are evaluated and the theoretical basis on whether the SWNTOH can be prepared as gas sensors to detect the components of SF₆ decomposed under PD is presented.