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Title: Optimal Size of a Cylindrical Pore for Post-Combustion CO 2 Capture

Abstract

Pore size is an essential factor in controlling gas sorption in porous separation media. The overlap of the potential energy surface (PES) of CO 2 interacting with a cylindrical pore wall can be used to tune gas sorption inside a porous material, but how such overlap can benefit post-combustion CO 2 capture has not been fully addressed from a computational perspective. Here we use van der Waals density functional (vdW-DF) theory to assess the overlap of PES of CO 2 inside cylindrical pores as represented by carbon nanotubes (CNTs) of different diameters. Then we employ grand-canonical Monte Carlo simulations to obtain the adsorption capacity and selectivity of a CO 2/N 2 mixture with a CO 2 partial pressure of 0.15 bar at room temperature. We find that the maximum PES overlap and maximum amount of CO 2 adsorbed are both achieved at a CNT diameter or cylindrical pore size of 7.8 Å, which corresponds to an accessible pore size of 4.4 Å. A further investigation of N2 adsorption corroborates the idea of PES overlap. GCMC simulations reveal that a maximum CO 2/N 2 selectivity of ~33 is reached at a CNT diameter of 7.05 Å for the gas mixture. Here,more » this work suggests that a cylindrical pore size between 7 and 8 Å would be most beneficial for post-combustion CO 2 capture from overlap of PES.« less

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of California, Riverside, CA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); The Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1462884
Alternate Identifier(s):
OSTI ID: 1480502
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 40; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Wang, Song, Tian, Ziqi, Dai, Sheng, and Jiang, De-en. Optimal Size of a Cylindrical Pore for Post-Combustion CO2 Capture. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b05516.
Wang, Song, Tian, Ziqi, Dai, Sheng, & Jiang, De-en. Optimal Size of a Cylindrical Pore for Post-Combustion CO2 Capture. United States. doi:10.1021/acs.jpcc.7b05516.
Wang, Song, Tian, Ziqi, Dai, Sheng, and Jiang, De-en. Tue . "Optimal Size of a Cylindrical Pore for Post-Combustion CO2 Capture". United States. doi:10.1021/acs.jpcc.7b05516. https://www.osti.gov/servlets/purl/1462884.
@article{osti_1462884,
title = {Optimal Size of a Cylindrical Pore for Post-Combustion CO2 Capture},
author = {Wang, Song and Tian, Ziqi and Dai, Sheng and Jiang, De-en},
abstractNote = {Pore size is an essential factor in controlling gas sorption in porous separation media. The overlap of the potential energy surface (PES) of CO2 interacting with a cylindrical pore wall can be used to tune gas sorption inside a porous material, but how such overlap can benefit post-combustion CO2 capture has not been fully addressed from a computational perspective. Here we use van der Waals density functional (vdW-DF) theory to assess the overlap of PES of CO2 inside cylindrical pores as represented by carbon nanotubes (CNTs) of different diameters. Then we employ grand-canonical Monte Carlo simulations to obtain the adsorption capacity and selectivity of a CO2/N2 mixture with a CO2 partial pressure of 0.15 bar at room temperature. We find that the maximum PES overlap and maximum amount of CO2 adsorbed are both achieved at a CNT diameter or cylindrical pore size of 7.8 Å, which corresponds to an accessible pore size of 4.4 Å. A further investigation of N2 adsorption corroborates the idea of PES overlap. GCMC simulations reveal that a maximum CO2/N2 selectivity of ~33 is reached at a CNT diameter of 7.05 Å for the gas mixture. Here, this work suggests that a cylindrical pore size between 7 and 8 Å would be most beneficial for post-combustion CO2 capture from overlap of PES.},
doi = {10.1021/acs.jpcc.7b05516},
journal = {Journal of Physical Chemistry. C},
number = 40,
volume = 121,
place = {United States},
year = {2017},
month = {9}
}

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