Fluorinated Carbide-Derived CarbonCitation formats

Standard

Fluorinated Carbide-Derived Carbon : More Hydrophilic, Yet Apparently More Hydrophobic. / Farmahini, Amir H.; Sholl, David S.; Bhatia, Suresh K.

In: Journal of the American Chemical Society, Vol. 137, No. 18, 2015, p. 5969-5979.

Research output: Contribution to journalArticlepeer-review

Harvard

Farmahini, AH, Sholl, DS & Bhatia, SK 2015, 'Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic', Journal of the American Chemical Society, vol. 137, no. 18, pp. 5969-5979. https://doi.org/10.1021/jacs.5b01105

APA

Farmahini, A. H., Sholl, D. S., & Bhatia, S. K. (2015). Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic. Journal of the American Chemical Society, 137(18), 5969-5979. https://doi.org/10.1021/jacs.5b01105

Vancouver

Farmahini AH, Sholl DS, Bhatia SK. Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic. Journal of the American Chemical Society. 2015;137(18):5969-5979. https://doi.org/10.1021/jacs.5b01105

Author

Farmahini, Amir H. ; Sholl, David S. ; Bhatia, Suresh K. / Fluorinated Carbide-Derived Carbon : More Hydrophilic, Yet Apparently More Hydrophobic. In: Journal of the American Chemical Society. 2015 ; Vol. 137, No. 18. pp. 5969-5979.

Bibtex

@article{20c234defc724d088093625d3e5cddd3,
title = "Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic",
abstract = "We explore the effect of fluorine doping on hydrophobicity of nanoporous silicon carbide-derived carbon (SiCDC), and investigate the underlying barriers for adsorption and diffusion of water vapor and CO2 in the fluorinated and nonfluorinated structures. We develop atomistic models of fluorine-doped SiCDC at three different levels of fluorination, based on a hybrid reverse Monte Carlo constructed model of SiCDC, and develop a novel first-principles force field for the simulation of adsorption and transport of water and CO2 in the fluorine-doped carbon materials. We demonstrate an apparent dual effect of fluorination, showing that while fluorination generates more hydrophilic carbon surfaces, they actually act as more hydrophobic structures due to enhanced energy barriers in the disordered network of microporous carbon. While an increase in adsorption energy and in water uptake is seen for fluorine-doped carbon, large internal free energy barriers as well as the results of MD simulations demonstrate that the increased adsorption is kinetically limited and not experimentally observable on practical time scales. We show that an increase in apparent hydrophobicity due to fluorination is mediated by larger free energy barriers arising from stronger binding of fluid molecules inside the pore network, as opposed to repulsion or steric hindrance to the diffusion of molecules through narrow pore entries. For carbon dioxide, adsorption enthalpies and activation energy barriers are both decreased on fluorination, indicating weakened solid–fluid binding energies in the fluorinated systems.",
author = "Farmahini, {Amir H.} and Sholl, {David S.} and Bhatia, {Suresh K.}",
year = "2015",
doi = "10.1021/jacs.5b01105",
language = "Undefined",
volume = "137",
pages = "5969--5979",
journal = "American Chemical Society. Journal ",
issn = "0002-7863",
publisher = "American Chemical Society",
number = "18",

}

RIS

TY - JOUR

T1 - Fluorinated Carbide-Derived Carbon

T2 - More Hydrophilic, Yet Apparently More Hydrophobic

AU - Farmahini, Amir H.

AU - Sholl, David S.

AU - Bhatia, Suresh K.

PY - 2015

Y1 - 2015

N2 - We explore the effect of fluorine doping on hydrophobicity of nanoporous silicon carbide-derived carbon (SiCDC), and investigate the underlying barriers for adsorption and diffusion of water vapor and CO2 in the fluorinated and nonfluorinated structures. We develop atomistic models of fluorine-doped SiCDC at three different levels of fluorination, based on a hybrid reverse Monte Carlo constructed model of SiCDC, and develop a novel first-principles force field for the simulation of adsorption and transport of water and CO2 in the fluorine-doped carbon materials. We demonstrate an apparent dual effect of fluorination, showing that while fluorination generates more hydrophilic carbon surfaces, they actually act as more hydrophobic structures due to enhanced energy barriers in the disordered network of microporous carbon. While an increase in adsorption energy and in water uptake is seen for fluorine-doped carbon, large internal free energy barriers as well as the results of MD simulations demonstrate that the increased adsorption is kinetically limited and not experimentally observable on practical time scales. We show that an increase in apparent hydrophobicity due to fluorination is mediated by larger free energy barriers arising from stronger binding of fluid molecules inside the pore network, as opposed to repulsion or steric hindrance to the diffusion of molecules through narrow pore entries. For carbon dioxide, adsorption enthalpies and activation energy barriers are both decreased on fluorination, indicating weakened solid–fluid binding energies in the fluorinated systems.

AB - We explore the effect of fluorine doping on hydrophobicity of nanoporous silicon carbide-derived carbon (SiCDC), and investigate the underlying barriers for adsorption and diffusion of water vapor and CO2 in the fluorinated and nonfluorinated structures. We develop atomistic models of fluorine-doped SiCDC at three different levels of fluorination, based on a hybrid reverse Monte Carlo constructed model of SiCDC, and develop a novel first-principles force field for the simulation of adsorption and transport of water and CO2 in the fluorine-doped carbon materials. We demonstrate an apparent dual effect of fluorination, showing that while fluorination generates more hydrophilic carbon surfaces, they actually act as more hydrophobic structures due to enhanced energy barriers in the disordered network of microporous carbon. While an increase in adsorption energy and in water uptake is seen for fluorine-doped carbon, large internal free energy barriers as well as the results of MD simulations demonstrate that the increased adsorption is kinetically limited and not experimentally observable on practical time scales. We show that an increase in apparent hydrophobicity due to fluorination is mediated by larger free energy barriers arising from stronger binding of fluid molecules inside the pore network, as opposed to repulsion or steric hindrance to the diffusion of molecules through narrow pore entries. For carbon dioxide, adsorption enthalpies and activation energy barriers are both decreased on fluorination, indicating weakened solid–fluid binding energies in the fluorinated systems.

UR - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000354910500023&KeyUID=WOS:000354910500023

U2 - 10.1021/jacs.5b01105

DO - 10.1021/jacs.5b01105

M3 - Article

VL - 137

SP - 5969

EP - 5979

JO - American Chemical Society. Journal

JF - American Chemical Society. Journal

SN - 0002-7863

IS - 18

ER -