van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Univ. of Nevada Las Vegas, Las Vegas, NV (United States)
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.
- Research Organization:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC04-94AL85000
- OSTI ID:
- 1263551
- Report Number(s):
- SAND2016-1016J; 644867
- Journal Information:
- Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 652; ISSN 0009-2614
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements
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journal | August 2017 |
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