title: Gas adsorption on the Zn-, Pd- and Os-doped armchair (5,5) single-walled carbon nanotubes.
abstract: The adsorption of NO(2), NH(3), H(2)O, CO(2) and H(2) gases on the undoped, Zn-, Pd- and Os-doped armchair (5,5) single-walled carbon nanotubes (SWCNTs) were studied using density functional method. The adsorptions of these five gases on the Zn-, Pd- and Os-doped SWCNTs are obviously stronger than on the undoped SWCNT and their adsorption abilities are in the same order: NO(2) > NH(3) > H(2)O > CO(2) > H(2). Adsorption energies for all the studied gases on the undoped, Zn-, Pd- and Os-doped SWCNTs computed at the B3LYP/LanL2DZ level are reported.
authors.affiliation: Center of Excellence for Innovation in Chemistry and Department of Chemistry, Faculty of Science, Mahasarakham University, Mahasarakham, Thailand.
authors.forename: Chanukorn
authors.initials: C
authors.lastname: Tabtimsai
authors.forename: Somchai
authors.initials: S
authors.lastname: Keawwangchai
authors.forename: Banchob
authors.initials: B
authors.lastname: Wanno
authors.forename: Vithaya
authors.initials: V
authors.lastname: Ruangpornvisuti
mesh_terms: D000327:Adsorption; D005740:Gases; D008956:Models, Chemical; D008958:Models, Molecular; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009992:Osmium / Q000737:chemistry*; D010165:Palladium / Q000737:chemistry*; D015032:Zinc / Q000737:chemistry*
chemical_list: D005740:Gases; D037742:Nanotubes, Carbon; D009992:Osmium; D010165:Palladium; D015032:Zinc