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Quantitative Nano-Structure-Property Relationships for the Nanoporous Carbon: Predicting the Performance of Energy Storage Materials Maike Kaarik, Uko Maran, Mati Arulepp, Anti Perkson, and Jaan Leis ACS Appl. Energy Mater., Just Accepted Manuscript • DOI: 10.1021/acsaem.8b00708 • Publication Date (Web): 26 Jul 2018 Downloaded from http://pubs.acs.org on July 27, 2018
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ACS Applied Energy Materials
Quantitative Nano-Structure-Property Relationships for the Nanoporous Carbon: Predicting the Performance of Energy Storage Materials
Maike Käärika, Uko Marana, Mati Aruleppb, Anti Perksonb, Jaan Leisa,b,*
a
Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia
b
Skeleton Technologies, Valukoja 8, 11415 Tallinn, Estonia
*corresponding author, e-mail:
[email protected] ACS Paragon Plus Environment
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Abstract Nanoporous carbon-based energy storage is a fast-growing research field thanks to high energy densities of carbon electrodes with nanoporous amorphous texture. To support the developments on electrical double-layer based ultra-capacitors it is necessary to improve understanding about relationships between the porous structure and energy storage behavior of carbon materials. This can be facilitated by the analysis of complex data sets and the development of corresponding descriptive and predictive models. Related to that this paper presents a in silico regression model to predict the suitability of various carbon materials for energy storage, thus being probably the first time a quantitative nanostructure-property relationship (QnSPR) approach is applied to the nanoporous carbon materials. With this study, which is based on the experimental data of 100 carbidederived carbon materials, it has been shown that the electrical double-layer capacitance of carbon electrode in a nonaqueous electrolyte can be predicted using experimentally determined specific surface area and a volume of certain pore size fraction of carbon and a bulk density of carbon electrode. The three-parameter QnSPR model for volumetric cathodic capacitance of carbon in triethylmethylammonium tetrafluoroborate / propylene carbonate electrolyte, CV,NEG = f(SBET, Vd
