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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Detalles Bibliográficos
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
Descripción
Sumario: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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