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Towards an atomistic understanding of disordered carbon electrode materials
Journal article   Open access   Peer reviewed

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 and Clare Grey
Chemical Communications, Vol.54(47), pp.5988-5991
2018

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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https://doi.org/10.1039/c8cc01388hView
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