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 мај 2019
Accepted
20 јул. 2019
First published
31 јул. 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements