Designing a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling

Graphene electrodes are investigated for electrochemical double layer capacitors (EDLCs) with lithium ion electrolyte, the focus being the effect of the pore size distribution (PSD) of electrode with respect to the solvated and desolvated electrolyte ions. Two graphene electrode coatings are examine...

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Main Authors:	Joseph Paul Baboo, Shumaila Babar, Dhaval Kale, Constantina Lekakou, Giuliano M. Laudone
Format:	article
Language:	EN
Published:	MDPI AG 2021
Subjects:	supercapacitor graphene lithium electrolyte experimental simulations Chemistry QD1-999
Online Access:	https://doaj.org/article/af74384f7dcc448c9eeb3de23e1e03e7
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spelling	oai:doaj.org-article:af74384f7dcc448c9eeb3de23e1e03e72021-11-25T18:30:42ZDesigning a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling10.3390/nano111128992079-4991https://doaj.org/article/af74384f7dcc448c9eeb3de23e1e03e72021-10-01T00:00:00Zhttps://www.mdpi.com/2079-4991/11/11/2899https://doaj.org/toc/2079-4991Graphene electrodes are investigated for electrochemical double layer capacitors (EDLCs) with lithium ion electrolyte, the focus being the effect of the pore size distribution (PSD) of electrode with respect to the solvated and desolvated electrolyte ions. Two graphene electrode coatings are examined: a low specific surface area (SSA) xGNP-750 coating and a high SSA coating based on a-MWGO (activated microwave expanded graphene oxide). The study comprises an experimental and a computer modeling part. The experimental part includes fabrication, material characterization and electrochemical testing of an EDLC with xGNP-750 coating electrodes and electrolyte 1M LiPF6 in EC:DMC. The computational part includes simulations of the galvanostatic charge-discharge of each EDLC type, based on a continuum ion transport model taking into account the PSD of electrodes, as well as molecular modeling to determine the parameters of the solvated and desolvated electrolyte ions and their adsorption energies with each type of electrode pore surface material. Predictions, in agreement with the experimental data, yield a specific electrode capacitance of 110 F g<sup>−1</sup> for xGNP-750 coating electrodes in electrolyte 1M LiPF<sub>6</sub> in EC:DMC, which is three times higher than that of the high SSA a-MWGO coating electrodes in the same lithium ion electrolyte.Joseph Paul BabooShumaila BabarDhaval KaleConstantina LekakouGiuliano M. LaudoneMDPI AGarticlesupercapacitorgraphenelithium electrolyteexperimentalsimulationsChemistryQD1-999ENNanomaterials, Vol 11, Iss 2899, p 2899 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	supercapacitor graphene lithium electrolyte experimental simulations Chemistry QD1-999
spellingShingle	supercapacitor graphene lithium electrolyte experimental simulations Chemistry QD1-999 Joseph Paul Baboo Shumaila Babar Dhaval Kale Constantina Lekakou Giuliano M. Laudone Designing a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling
description	Graphene electrodes are investigated for electrochemical double layer capacitors (EDLCs) with lithium ion electrolyte, the focus being the effect of the pore size distribution (PSD) of electrode with respect to the solvated and desolvated electrolyte ions. Two graphene electrode coatings are examined: a low specific surface area (SSA) xGNP-750 coating and a high SSA coating based on a-MWGO (activated microwave expanded graphene oxide). The study comprises an experimental and a computer modeling part. The experimental part includes fabrication, material characterization and electrochemical testing of an EDLC with xGNP-750 coating electrodes and electrolyte 1M LiPF6 in EC:DMC. The computational part includes simulations of the galvanostatic charge-discharge of each EDLC type, based on a continuum ion transport model taking into account the PSD of electrodes, as well as molecular modeling to determine the parameters of the solvated and desolvated electrolyte ions and their adsorption energies with each type of electrode pore surface material. Predictions, in agreement with the experimental data, yield a specific electrode capacitance of 110 F g<sup>−1</sup> for xGNP-750 coating electrodes in electrolyte 1M LiPF<sub>6</sub> in EC:DMC, which is three times higher than that of the high SSA a-MWGO coating electrodes in the same lithium ion electrolyte.
format	article
author	Joseph Paul Baboo Shumaila Babar Dhaval Kale Constantina Lekakou Giuliano M. Laudone
author_facet	Joseph Paul Baboo Shumaila Babar Dhaval Kale Constantina Lekakou Giuliano M. Laudone
author_sort	Joseph Paul Baboo
title	Designing a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling
title_short	Designing a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling
title_full	Designing a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling
title_fullStr	Designing a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling
title_full_unstemmed	Designing a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling
title_sort	designing a graphene coating-based supercapacitor with lithium ion electrolyte: an experimental and computational study via multiscale modeling
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/af74384f7dcc448c9eeb3de23e1e03e7
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Designing a Graphene Coating-Based Supercapacitor with Lithium Ion Electrolyte: An Experimental and Computational Study via Multiscale Modeling

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