First-principles study of alkali-metal intercalation in disordered carbon anode materials

Graphite and non-graphitising ("hard") carbons are important anode materials for battery technologies. The electrochemical intercalation of alkali metals in graphite has been widely studied by first-principles density-functional theory (DFT). However, similar investigations of disordered &...

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Veröffentlicht in:Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2019, Vol.7 (32), p.197-198
Hauptverfasser: Huang, Jian-Xing, Csányi, Gábor, Zhao, Jin-Bao, Cheng, Jun, Deringer, Volker L
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Sprache:eng
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Zusammenfassung:Graphite and non-graphitising ("hard") carbons are important anode materials for battery technologies. The electrochemical intercalation of alkali metals in graphite has been widely studied by first-principles density-functional theory (DFT). However, similar investigations of disordered "hard" and nanoporous carbons have been challenging due to the structural complexity involved. Here, we combine DFT with machine-learning (ML) methods to study the intercalation of alkali metal (Li, Na, K) atoms in model carbon systems over a range of densities and degrees of disorder. We use a stochastic approach to compute voltage-filling profiles, studying the three metal species side-by-side, and we analyse the ionic charges of metal atoms as a function of filling. Our study provides atomic-scale insight into the intercalation of all three alkali metals that are relevant to batteries, and it thereby makes a key step towards the DFT/ML-driven modelling of energy materials. The intercalation of alkali metals in disordered carbon anode materials is studied by a combination of first-principles and machine-learning methods.
ISSN:2050-7488
2050-7496
DOI:10.1039/c9ta05453g