title: Density functional investigation of hydrogen gas adsorption on Fe-doped pristine and Stone-Wales defected single-walled carbon nanotubes.
abstract: The adsorptions of hydrogen molecule of the Fe - doped pristine and Stone - Wales defected armchair (5,5) single - walled carbon nanotubes (SWCNTs) compared with the pristine SWCNT were investigated by using the density functional theory at the B3LYP/LanL2DZ level. The doping of Fe atom into SWCNTs occurring via an exothermic process was found. The adsorptions of hydrogen molecule on the Fe - doped structures of either perfect or SW defected SWCNTs are stronger than on their corresponding undoped structures. The structural and electronic properties of the pristine and SW defected SWCNTs, their Fe - doped structures and their hydrogen molecule adsorptions are reported.
authors.affiliation: Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Mahasarakham, 44150, Thailand.
authors.forename: Chanukorn
authors.initials: C
authors.lastname: Tabtimsai
authors.forename: Somchai
authors.initials: S
authors.lastname: Keawwangchai
authors.forename: Nadtanet
authors.initials: N
authors.lastname: Nunthaboot
authors.forename: Vithaya
authors.initials: V
authors.lastname: Ruangpornvisuti
authors.forename: Banchob
authors.initials: B
authors.lastname: Wanno
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D005740:Gases / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D005740:Gases; D037742:Nanotubes, Carbon; D006859:Hydrogen; D007501:Iron