شماره ركورد كنفرانس :
5332
عنوان مقاله :
Electronic Properties of Al/N co-doped Single-Wall Carbon Nanotube upon Gas Molecular Adsorption: A DFT Comparative Study
پديدآورندگان :
Mohammadi-Manesh Hossein Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran, PO Box: 89195/741, yazd, Iran , Ghafari Marjan PO Box: 89195/741, yazd, Iran Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran , Kalantari Fotooh Forough PO Box 89195/155, yazd, Iran Department of Chemistry, Faculty of Science, Yazd branch, Islamic Azad University, Yazd, Iran
كليدواژه :
Carbon nanotube , Formyl fluoride adsorption , Al , N doping , Theoretical calculation
عنوان كنفرانس :
اولين رويداد و همايش ملي علوم و فناوري هاي همگرا و فناوري هاي كوانتومي
چكيده فارسي :
Carbon nanotubes (CNTs) have the potential to be developed as a new gas sensing material due to their inherent properties such as their small size, great strength, high electrical and thermal conductivity, high surface-to-volume ratio, and hollow structure of nanomaterials. In this study, we were investigated Formyl fluoride gas adsorption on Al/N co-doped SWCNT using theoretical calculation. The Formyl fluoride molecule was adsorbed from both the O and F sides, and the structures were fully relaxed. The HFCO adsorption energies of O and F side on Al/N co-doped SWCNT are approximately -1.062 and -0.237 eV, indicating a chemical and physical adsorption, respectively. We also examined the electronic properties, including band structures and density of states, before and after Formyl fluoride adsorption. The results indicate, when Formyl fluoride is adsorbed of O side, Al/N co-doped SWCNT turn into metall. Consequently, Al/N co-doped SWCNT exhibit potential as a promising candidate for Formyl fluoride detection.
