Deringer, Volker L. and Merlet, Céline
and Hu, Yuchen and Lee, Tae Hoon and Kattirtzi, John A. and Pecher, Oliver and Csányi, Gábor and Elliott, Stephen R. and Grey, Clare P.
Towards an atomistic understanding of disordered carbon electrode materials.
(2018)
Chemical Communications, 54 (47). 5988-5991. ISSN 1359-7345
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(Document in English)
PDF (Author's version) - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader 1MB |
Official URL: http://dx.doi.org/10.1039/c8cc01388h
Abstract
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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