| Literature DB >> 21523545 |
Chanukorn Tabtimsai1, Somchai Keawwangchai, Banchob Wanno, Vithaya Ruangpornvisuti.
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.Entities:
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Year: 2011 PMID： 21523545 DOI： 10.1007/s00894-011-1047-y
Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810