Towards an atomistic understanding of disordered carbon electrode materials

Disordered nanoporous and “hard” carbons are widely used in batteries and supercapacitors, but their atomic structures are poorly determined. Here, we combine machine learning and DFT to obtain new atomistic insight into carbonaceous energy materials. We study structural models of porous and graphit...

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Autores principales: Deringer, Volker L., Merlet, Céline, Hu, Yuchen, Lee, Tae Hoon, Kattirtzi, John A., Pecher, Oliver, Csányi, Gábor, Elliott, Stephen R., Grey, Clare P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5994876/
https://www.ncbi.nlm.nih.gov/pubmed/29790508
http://dx.doi.org/10.1039/c8cc01388h
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author Deringer, Volker L.
Merlet, Céline
Hu, Yuchen
Lee, Tae Hoon
Kattirtzi, John A.
Pecher, Oliver
Csányi, Gábor
Elliott, Stephen R.
Grey, Clare P.
author_facet Deringer, Volker L.
Merlet, Céline
Hu, Yuchen
Lee, Tae Hoon
Kattirtzi, John A.
Pecher, Oliver
Csányi, Gábor
Elliott, Stephen R.
Grey, Clare P.
author_sort Deringer, Volker L.
collection PubMed
description Disordered nanoporous and “hard” carbons are widely used in batteries and supercapacitors, but their atomic structures are poorly determined. Here, we combine machine learning and DFT to obtain new atomistic insight into carbonaceous energy materials. We study structural models of porous and graphitic carbons, and Na intercalation as relevant for sodium-ion batteries.
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spelling pubmed-59948762018-06-22 Towards an atomistic understanding of disordered carbon electrode materials Deringer, Volker L. Merlet, Céline Hu, Yuchen Lee, Tae Hoon Kattirtzi, John A. Pecher, Oliver Csányi, Gábor Elliott, Stephen R. Grey, Clare P. Chem Commun (Camb) Chemistry Disordered nanoporous and “hard” carbons are widely used in batteries and supercapacitors, but their atomic structures are poorly determined. Here, we combine machine learning and DFT to obtain new atomistic insight into carbonaceous energy materials. We study structural models of porous and graphitic carbons, and Na intercalation as relevant for sodium-ion batteries. Royal Society of Chemistry 2018-06-14 2018-05-23 /pmc/articles/PMC5994876/ /pubmed/29790508 http://dx.doi.org/10.1039/c8cc01388h Text en This journal is © The Royal Society of Chemistry 2018 https://creativecommons.org/licenses/by/3.0/This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0)
spellingShingle Chemistry
Deringer, Volker L.
Merlet, Céline
Hu, Yuchen
Lee, Tae Hoon
Kattirtzi, John A.
Pecher, Oliver
Csányi, Gábor
Elliott, Stephen R.
Grey, Clare P.
Towards an atomistic understanding of disordered carbon electrode materials
title Towards an atomistic understanding of disordered carbon electrode materials
title_full Towards an atomistic understanding of disordered carbon electrode materials
title_fullStr Towards an atomistic understanding of disordered carbon electrode materials
title_full_unstemmed Towards an atomistic understanding of disordered carbon electrode materials
title_short Towards an atomistic understanding of disordered carbon electrode materials
title_sort towards an atomistic understanding of disordered carbon electrode materials
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5994876/
https://www.ncbi.nlm.nih.gov/pubmed/29790508
http://dx.doi.org/10.1039/c8cc01388h
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