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Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes

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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.

The adsorptions of hydrogen molecule of the Fe−doped pristine and defected (5,5) single−walled carbon nanotubes (SWCNTs) compared with the pristine SWCNT were computed. The adsorptions of hydrogen molecule on the Fe−doped structures of either perfect or defected SWCNTs are stronger than on their corresponding undoped structures

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Acknowledgments

The authors gratefully acknowledge the Research Affairs, Mahasarakham University, and the Postgraduate Education and Research in Chemistry (PERCH) program, Thailand, for financial support of this research and the facility provided by Supramolecular Chemistry Research Unit and Department of Chemistry, Faculty of Science, Mahasarakham University. The Thailand Research Fund for financial support (Grant No. MRG5180141) to BW is also acknowledged.

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Authors and Affiliations

  1. Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Mahasarakham University, Mahasarakham, 44150, Thailand

    Chanukorn Tabtimsai, Somchai Keawwangchai, Nadtanet Nunthaboot & Banchob Wanno

  2. The Postgraduate Education and Research in Chemistry (PERCH) Program and 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. Nadtanet Nunthaboot
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  4. Vithaya Ruangpornvisuti
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  5. Banchob Wanno
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Correspondence to Banchob Wanno.

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Tabtimsai, C., Keawwangchai, S., Nunthaboot, N. et al. Density functional investigation of hydrogen gas adsorption on Fe−doped pristine and Stone−Wales defected single−walled carbon nanotubes. J Mol Model 18, 3941–3949 (2012). https://doi.org/10.1007/s00894-012-1388-1

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  • DOI: https://doi.org/10.1007/s00894-012-1388-1

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