van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes

Weck, Philippe F.; Kim, Eunja; Wang, Yifeng

doi:10.1016/j.cplett.2016.04.012

Title: van der Waals forces and confinement in carbon nanopores: Interaction between CH₄, COOH, NH₃, OH, SH and single-walled carbon nanotubes

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Abstract

Interactions between CH₄, COOH, NH₃, OH, SH and armchair (n,n)(n=4,7,14) and zigzag (n,0)(n=7,12,25) single-walled carbon nanotubes (SWCNTs) have been systematically investigated within the framework of dispersion-corrected density functional theory (DFT-D2). Endohedral and exohedral molecular adsorption on SWCNT walls is energetically unfavorable or weak, despite the use of C₆/r⁶ pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Furthermore, chemisorption of COOH, NH₃, OH and SH at SWCNT edge sites was examined using a H-capped (7,0) SWCNT fragment and its impact on electrophilic, nucleophilic and radical attacks was predicted by means of Fukui functions.

Authors:

Weck, Philippe F. ^[1]; Kim, Eunja ^[2]; Wang, Yifeng ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada Las Vegas, Las Vegas, NV (United States)

Publication Date:: 2016-04-13

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1263551

Alternate Identifier(s):: OSTI ID: 1347234

Report Number(s):: SAND2016-1016J
Journal ID: ISSN 0009-2614; 644867

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Physics Letters

Additional Journal Information:: Journal Volume: 652; Journal Issue: C; Journal ID: ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Weck, Philippe F., Kim, Eunja, and Wang, Yifeng. van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes.  United States: N. p., 2016. 
Web.  doi:10.1016/j.cplett.2016.04.012.

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                    Weck, Philippe F., Kim, Eunja, & Wang, Yifeng. van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes.  United States.  https://doi.org/10.1016/j.cplett.2016.04.012

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                    Weck, Philippe F., Kim, Eunja, and Wang, Yifeng. Wed .  
"van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes".  United States.  https://doi.org/10.1016/j.cplett.2016.04.012.  https://www.osti.gov/servlets/purl/1263551.

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@article{osti_1263551,

  title        = {van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes},

  author       = {Weck, Philippe F. and Kim, Eunja and Wang, Yifeng},

  abstractNote = {Interactions between CH4, COOH, NH3, OH, SH and armchair (n,n)(n=4,7,14) and zigzag (n,0)(n=7,12,25) single-walled carbon nanotubes (SWCNTs) have been systematically investigated within the framework of dispersion-corrected density functional theory (DFT-D2). Endohedral and exohedral molecular adsorption on SWCNT walls is energetically unfavorable or weak, despite the use of C6/r6 pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Furthermore, chemisorption of COOH, NH3, OH and SH at SWCNT edge sites was examined using a H-capped (7,0) SWCNT fragment and its impact on electrophilic, nucleophilic and radical attacks was predicted by means of Fukui functions.},

  doi          = {10.1016/j.cplett.2016.04.012},

  journal      = {Chemical Physics Letters},

  number       = C,

  volume       = 652,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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Title: van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes

Abstract

Citation Formats

Title: van der Waals forces and confinement in carbon nanopores: Interaction between CH₄, COOH, NH₃, OH, SH and single-walled carbon nanotubes