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Computational analysis of pressure-dependent optimal pore size for CO2 capture with graphitic surfaces

Cited 13 time in Web of Science Cited 14 time in Scopus
Authors

Kwac, Kijeong; Lee, Ji Hoon; Choi, Jang Wook; Jung, Yousung

Issue Date
2016-02
Publisher
American Chemical Society
Citation
Journal of Physical Chemistry C, Vol.120 No.7, pp.3978-3985
Abstract
There are a growing number of reports suggesting that the specific surface area in graphitic materials is not a critical parameter to determine the CO, capture capacity, but rather the pore size and its geometry are more relevant, yet a detailed theoretical and quantitative understanding that could facilitate further developments for the pore size effects is presently lacking. Using the thermodynamic continuum model combined with electronic structure calculations, we identify the critical size of pores in graphitic materials for enhanced carbon dioxide (CO2) uptake as well as its selectivity relative to N-2. We find that there exists a value of pore size which is most optimal in the CO, capture capacity as well as CO2/N-2 selectivity at a given pressure and temperature, supporting the previous experimental observations regarding critical parameters determining the CO2 adsorption capacity of porous carbon materials. The calculated results emphasize the importance of graphitic pore size from 8 to10 angstrom in CO, capture and selectivity against N-2.
ISSN
1932-7447
URI
https://hdl.handle.net/10371/164713
DOI
https://doi.org/10.1021/acs.jpcc.5b12404
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College of Engineering/Engineering Practice School (공과대학/대학원)Dept. of Chemical and Biological Engineering (화학생물공학부)Journal Papers (저널논문_화학생물공학부)
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