<i>Ab initio</i> study of lithium intercalation into a graphite nanoparticle-Reference-Cited by-同舟云学术

Ab initio study of lithium intercalation into a graphite nanoparticle

Published:2022 Issue:23 Volume:3 Page:8469-8484
ISSN:2633-5409
Container-title:Materials Advances
language:en
Short-container-title:Mater. Adv.

Author:

Holland Julian¹²^ORCID,Bhandari Arihant¹²^ORCID,Kramer Denis³⁴²^ORCID,Milman Victor⁵^ORCID,Hanke Felix⁵^ORCID,Skylaris Chris-Kriton¹²^ORCID

Affiliation:

1. School of Chemistry, University of Southampton, Southampton, SO17 1BJ, UK

2. The Faraday Institution, Quad One, Becquerel Avenue, Harwell Campus, Didcot, OX11 0RA, UK

3. Faculty of Mechanical Engineering, Helmut-Schmidt University, Hamburg, 22043, Germany

4. Engineering Sciences, University of Southampton, Southampton, SO17 1BJ, UK

5. BIOVIA, Unit 334 Cambridge Science Park, Milton Road, Cambridge, Cambridgeshire, CB4 0WN, UK

Abstract

Ab initio workflow for prediction of Li intercalation, with minimal calculations, in anode-like graphite nanoparticles using linear-scaling DFT. The workflow is able to reproduce key experimental data including staging, charge transfer, and OCVs.

Funder

Faraday Institution

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2022/MA/D2MA00857B

Reference107 articles.

1. Building better batteries

2. On the choice of graphite for lithium ion batteries

3. Comparison of Lithium-Ion Anode Materials Using an Experimentally Verified Physics-Based Electrochemical Model

4. Materials for Rechargeable Lithium-Ion Batteries

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