van der Waals forces and confinement in carbon nanopores: Interaction between CH 4, COOH, NH 3, OH, SH and single-walled carbon nanotubes
Interactions between CH 4, COOH, NH 3, 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 C 6/r 6 pairwise London-dispersion corrections. The effects of pore size and chirality on the molecule/SWCNTs interaction were also assessed. Furthermore, chemisorption of COOH, NH 3, 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:
-
[1]
; [2]
; [1]
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Nevada Las Vegas, Las Vegas, NV (United States)
- Publication Date:
- Report Number(s):
- SAND2016-1016J
Journal ID: ISSN 0009-2614; 644867
- Grant/Contract Number:
- AC04-94AL85000
- Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 652; Journal Issue: C; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Research Org:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org:
- USDOE National Nuclear Security Administration (NNSA)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
- OSTI Identifier:
- 1263551
- Alternate Identifier(s):
- OSTI ID: 1347234
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.,
Web. doi:10.1016/j.cplett.2016.04.012.
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. doi:10.1016/j.cplett.2016.04.012.
Weck, Philippe F., Kim, Eunja, and Wang, Yifeng. 2016.
"van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes". United States.
doi:10.1016/j.cplett.2016.04.012. https://www.osti.gov/servlets/purl/1263551.
@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}
}
- Free Publicly Accessible Full Text
- Accepted Manuscript (Publisher)
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1016/j.cplett.2016.04.012