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Gas adsorption on the Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes

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Abstract

The adsorption of NO2, NH3, H2O, CO2 and H2 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: NO2 > NH3 > H2O > CO2 > H2. Adsorption energies for all the studied gases on the undoped, Zn–, Pd– and Os–doped SWCNTs computed at the B3LYP/LanL2DZ level are reported.

The adsorption of gaseous NO2, NH3, H2O, CO2 and H2 on the undoped, Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes (SWCNTs) were investigated using density functional method

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Acknowledgments

The financial support (Grant No. MRG5180141) to BW by the Thailand Research Fund is gratefully acknowledged. Financial support from the Center for Innovation in Chemistry (PERCH-CIC), Commission on Higher Education, Ministry of Education is gratefully acknowledged. We also thank the Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, the Thailand Research Fund (TRF), the National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency, for providing facility. The Center for Petroleum, Petrochemicals and Advanced Materials, Chulalongkorn University, Bangkok, Thailand is also acknowledged for partly financial support.

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Authors and Affiliations

  1. Center of Excellence for Innovation in Chemistry and Department of Chemistry, Faculty of Science, Mahasarakham University, Mahasarakham, 44150, Thailand

    Chanukorn Tabtimsai, Somchai Keawwangchai & Banchob Wanno

  2. Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, 10330, Thailand

    Vithaya Ruangpornvisuti

Authors
  1. Chanukorn Tabtimsai
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  2. Somchai Keawwangchai
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  3. Banchob Wanno
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  4. Vithaya Ruangpornvisuti
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Corresponding author

Correspondence to Vithaya Ruangpornvisuti.

Electronic supplementary materials

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Table S1

Adsorption energy (ΔE ads) of nitrogen dioxide on ground–state and spin–polarized surfaces of the Zn–, Pd– and Os–doped SWCNTs, computed at the B3LYP/LanL2DZ level (DOC 31 kb)

Table S2

Principal vibrational frequencies and their corresponding intensities of pristine, Zn–, Pd– and Os–doped SWCNTs, computed at the B3LYP/LanL2DZ level (DOC 34 kb)

Table S3

The selected geometrical parameters for the pristine, Zn–, Pd– and Os–doped SWCNTs and differences of their adsorption complexes with studied gases, computed at the B3LYP/LanL2DZ level (DOC 58 kb)

Table S4

NBO charges (in e) for adsorption of gases on the pristine, Zn–, Pd– and Os–doped SWCNTs, computed at the B3LYP/LanL2DZ level (DOC 43 kb)

Fig. S1

The computed IR spectra of the B3LYP/LanL2DZ–optimized structures of the pristine, Zn–, Pd– and Os–doped SWCNTs (DOC 371 kb)

Fig. S2

The HOMOs and LUMOs of the adsorption complexes of various gases with Zn–doped SWCNT (DOC 635 kb)

Fig. S3

The HOMOs and LUMOs of the adsorption complexes of various gases with Pd–doped SWCNT (DOC 648 kb)

Fig. S4

The HOMOs and LUMOs of the adsorption complexes of various gases with Os–doped SWCNT (DOC 580 kb)

Fig. S5

The density of states determined for the Zn–doped SWCNTs and their adsorption complexes with gases (DOC 956 kb)

Fig. S6

The density of states determined for the Pd–doped SWCNTs and their adsorption complexes with gases (DOC 1011 kb)

Fig. S7

The density of states determined for the Os–doped SWCNTs and their adsorption complexes with gases (DOC 1074 kb)

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Tabtimsai, C., Keawwangchai, S., Wanno, B. et al. Gas adsorption on the Zn–, Pd– and Os–doped armchair (5,5) single–walled carbon nanotubes. J Mol Model 18, 351–358 (2012). https://doi.org/10.1007/s00894-011-1047-y

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  • DOI: https://doi.org/10.1007/s00894-011-1047-y

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