【摘要】 利用密度泛函理论,研究了不同含量甲醛在不同管径硅碳纳米管上的吸附,进而评估硅碳纳米管在设计气体传感器方面的应用.结果表明,甲醛分子能化学吸附到硅碳纳米管外表面,吸附能约为-1.48 eV,同时约有0.15个电子从硅碳纳米管转移到甲醛分子.因此从"电荷转移"角度来说,硅碳纳米管是一种良好的HCHO传感器.但是,两者间强的相互作用不利于甲醛分子的脱附,因而不利于硅碳纳米管的重复利用.因此,硅碳纳米管不适合作为甲醛的传感器.更多还原

【Abstract】 In this article,through density functional theory(DFT) calculations,the adsorption of HCHO on a series of silicon carbide(SiC) nanotubes was studied and the potential applications of SiC nanotubes in gas sensors were evaluated.The results show that the HCHO molecule can be chemisorbed on the outer surface of SiCNTs with adsorption energies of-1.48 eV.Furthermore,about 0.15 electrons are transferred from SiC nanotubes to the adsorbates.In terms of the charge transfer,the SiC nanotube can be used as the sensor of HCHO.However,the strong interaction between SiC nanotubes and HCHOs hampers HCHO desorption,limiting the reuse of SiC nanotubes.Overall,the SiC nanotube is not an idea candidate as HCHO sensor.更多还原