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Brute force determination of the optimum pore sizes for CO2 uptake in turbostratic carbons

Blankenship, L. Scott; Albeladi, Nawaf; Alkhaldi, Thria; Madkhali, Asma; Mokaya, Robert

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L. Scott Blankenship

Nawaf Albeladi

Thria Alkhaldi

Asma Madkhali

Robert Mokaya


Porosity, and in particular pore size is one of the most important considerations in the development of porous carbons for CO2 capture. Current methods for determining the optimum pore size for adsorption of gases either make very broad assumptions (in computational studies), or are not sufficiently exhaustive (in experimental studies). Herein we present a piece of software known as the python Porosity Uptake Correlator (pyPUC) which employs a brute force, first principles method for determining the range of pore sizes, Ω, best suited to adsorption of a given sorptive at a range of pressures. As an initial test, pyPUC is used to determine Ω for CO2 in a broad pressure range according to N2 porosimetry. The analysis is then extended to other porosimetric sorptives and combinations thereof to assess their efficacy in determining Ω for CO2, and we find that traditional N2 porosimetry is insufficient for determining the relationship between pore size and CO2 uptake in ultramicroporous turbostratic carbons. While pyPUC is not meant as a predictive tool, it facilitates a more robust and thorough investigation of the relationship between porosity and adsorbate uptake capacity than current methods, and provides a method for understanding such relationships more generally.

Journal Article Type Article
Acceptance Date Oct 24, 2022
Online Publication Date Oct 24, 2022
Publication Date Dec 1, 2022
Deposit Date Nov 4, 2022
Publicly Available Date Nov 8, 2022
Journal Energy Advances
Print ISSN 2753-1457
Electronic ISSN 2753-1457
Publisher Royal Society of Chemistry (RSC)
Peer Reviewed Peer Reviewed
Volume 1
Issue 12
Pages 1009-1020
Public URL
Publisher URL


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