Ab initio study of lithium intercalation into a graphite nanoparticle

Author:

Holland Julian12ORCID,Bhandari Arihant12ORCID,Kramer Denis342ORCID,Milman Victor5ORCID,Hanke Felix5ORCID,Skylaris Chris-Kriton12ORCID

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)

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