Issue 32, 2019

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

Abstract

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
22 mai 2019
Accepted
20 jul 2019
First published
31 jul 2019

J. Mater. Chem. A, 2019,7, 19070-19080

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

J. Huang, G. Csányi, J. Zhao, J. Cheng and V. L. Deringer, J. Mater. Chem. A, 2019, 7, 19070 DOI: 10.1039/C9TA05453G

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