How Chemical Defects Influence the Charging of Nanoporous Carbon Supercapacitors

Overview

Journal Proc Natl Acad Sci U S A

Specialty Science

Date 2022 Apr 19

PMID 35439053

Authors

Romain Dupuis

Pierre-Louis Valdenaire

Roland J-M Pellenq

Katerina Ioannidou

Affiliations

Soon will be listed here.

Abstract

SignificanceNanoporous carbon texture makes fundamental understanding of the electrochemical processes challenging. Based on density functional theory (DFT) results, the proposed atomistic approach takes into account topological and chemical defects of the electrodes and attributes to them a partial charge that depends on the applied voltage. Using a realistic carbon nanotexture, a model is developed to simulate the ionic charge both at the surface and in the subnanometric pores of the electrodes of a supercapacitor. Before entering the smallest pores, ions dehydrate at the external surface of the electrodes, leading to asymmetric adsorption behavior. Ions in subnanometric pores are mostly fully dehydrated. The simulated capacitance is in qualitative agreement with experiments. Part of these ions remain irreversibly trapped upon discharge.

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