Towards an atomistic understanding of disordered carbon electrode materials

Volker L Deringer (1) , Céline Merlet (2, 1, 3) , Yuchen Hu (1) , Tae Hoon Lee (1) , John A Kattirtzi (1, 4) , Oliver Pecher (1) , Gábor Csányi (1) , Stephen R Elliott (1) , Clare Grey (1)

1 CAM - University of Cambridge [UK]
2 CIRIMAT - Centre interuniversitaire de recherche et d'ingenierie des matériaux
3 RS2E - Réseau sur le stockage électrochimique de l'énergie
4 Xiamen University

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.

Domaines: Chimie théorique et/ou physique; Apprentissage [cs.LG]; Matériaux

Volker L Deringer, Céline Merlet, Yuchen Hu, Tae Hoon Lee, John A Kattirtzi, et al.. Towards an atomistic understanding of disordered carbon electrode materials. Chemical Communications, 2018, 54 (47), pp.5988-5991. ⟨10.1039/c8cc01388h⟩. ⟨hal-01985588⟩