Towards an atomistic understanding of disordered carbon electrode materials

Volker L. Deringer; Céline Merlet; Yuchen Hu; Tae Hoon Lee; John A. Kattirtzi; Oliver Pecher; Gábor Csányi; Stephen R. Elliott; Clare P. Grey

doi:10.1039/c8cc01388h

Towards an atomistic understanding of disordered carbon electrode materials

Volker L. Deringer, Céline Merlet, Yuchen Hu, Tae Hoon Lee, John A. Kattirtzi, Oliver Pecher, Gábor Csányi, Stephen R. Elliott, Clare P. Grey

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90 Scopus citations

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.

Original language	English
Pages (from-to)	5988-5991
Number of pages	4
Journal	Chemical Communications
Volume	54
Issue number	47
DOIs	https://doi.org/10.1039/c8cc01388h
State	Published - 2018

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AU - Deringer, Volker L.

AU - Merlet, Céline

AU - Hu, Yuchen

AU - Lee, Tae Hoon

AU - Kattirtzi, John A.

AU - Pecher, Oliver

AU - Csányi, Gábor

AU - Elliott, Stephen R.

AU - Grey, Clare P.

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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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DO - 10.1039/c8cc01388h

M3 - Article

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VL - 54

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JO - Chemical Communications

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Towards an atomistic understanding of disordered carbon electrode materials

Abstract

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