CUED Publications database

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

Huang, JX and Csányi, G and Zhao, JB and Cheng, J and Deringer, VL (2019) First-principles study of alkali-metal intercalation in disordered carbon anode materials. Journal of Materials Chemistry A, 7. pp. 19070-19080. ISSN 2050-7488

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Abstract

© 2019 The Royal Society of Chemistry. 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.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 21 Jul 2019 20:05
Last Modified: 02 Mar 2021 06:54
DOI: 10.1039/c9ta05453g