Optimal Size of a Cylindrical Pore for Post-Combustion CO2 Capture

Wang, Song; Tian, Ziqi; Dai, Sheng; Jiang, De-en

doi:10.1021/acs.jpcc.7b05516

Title: Optimal Size of a Cylindrical Pore for Post-Combustion CO₂ Capture

Journal Article · Tue Sep 19 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b05516· OSTI ID:1462884

Wang, Song ^[1];

^[1];

^[2];

^[1]

Univ. of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); The Univ. of Tennessee, Knoxville, TN (United States)

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. 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.

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Research Organization:: 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 (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1462884

Alternate ID(s):: OSTI ID: 1480502

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 40; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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Title: Optimal Size of a Cylindrical Pore for Post-Combustion CO₂ Capture