Curvature effects on electric-double-layer capacitance |
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| Authors: | Jie Yang Alejandro Gallegos Cheng Lian Shengwei Deng Honglai Liu Jianzhong Wu |
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| Affiliation: | 1.State Key Laboratory of Chemical Engineering, and School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China;2.Department of Chemical and Environmental Engineering, University of California, Riverside, CA 92521, USA;3.College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China |
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| Abstract: | Understanding the microscopic structure and thermodynamic properties of electrode/electrolyte interfaces is central to the rational design of electric-double-layer capacitors (EDLCs). Whereas practical applications often entail electrodes with complicated pore structures, theoretical studies are mostly restricted to EDLCs of simple geometry such as planar or slit pores ignoring the curvature effects of the electrode surface. Significant gaps exist regarding the EDLC performance and the interfacial structure. Herein the classical density functional theory (CDFT) is used to study the capacitance and interfacial behavior of spherical electric double layers within a coarse-grained model. The capacitive performance is associated with electrode curvature, surface potential, and electrolyte concentration and can be correlated with a regression-tree (RT) model. The combination of CDFT with machine-learning methods provides a promising quantitative framework useful for the computational screening of porous electrodes and novel electrolytes. |
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| Keywords: | Electric double layer Electrodes/electrolyte interface Curvature effects Classical density functional theory Machine learning |
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