Imperial College London
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ProfessorAronWalsh

Faculty of Engineering, Department of Materials

Chair in Materials Design
 
 
 
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Contact

 

+44 (0)20 7594 1178a.walsh Website

 
 
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Location

 

2.10Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Yang:2020:10.1021/acs.chemmater.0c02908,
author = {Yang, H and Savory, CN and Morgan, BJ and Scanlon, DO and Skelton, JM and Walsh, A},
doi = {10.1021/acs.chemmater.0c02908},
journal = {Chemistry of Materials},
pages = {7542--7550},
title = {Chemical trends in the lattice thermal conductivity of Li(Ni, Mn, Co)O-2 (NMC) battery cathodes},
url = {http://dx.doi.org/10.1021/acs.chemmater.0c02908},
volume = {32},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - While the transport of ions and electrons in conventional Li-ion battery cathode materials is well understood, our knowledge of the phonon (heat) transport is still in its infancy. We present a first-principles theoretical investigation of the chemical trends in the phonon frequency dispersion, mode lifetimes, and thermal conductivity in the series of layered lithium transition-metal oxides Li(NixMnyCoz)O2 (x + y + z = 1). The oxidation and spin states of the transition metal cations are found to strongly influence the structural dynamics. Calculations of the thermal conductivity show that LiCoO2 has highest average conductivity of 45.9 W·m–1·K–1 at T = 300 K and the largest anisotropy, followed by LiMnO2 with 8.9 W·m–1·K–1 and LiNiO2 with 6.0 W·m–1·K–1. The much lower thermal conductivity of LiMnO2 and LiNiO2 is found to be due to 1–2 orders of magnitude shorter phonon lifetimes. We further model the properties of binary and ternary transition metal combinations to examine the possible effects of mixing on the thermal transport. These results serve as a guide to ongoing work on the design of multicomponent battery electrodes with more effective thermal management.
AU  - Yang,H
AU  - Savory,CN
AU  - Morgan,BJ
AU  - Scanlon,DO
AU  - Skelton,JM
AU  - Walsh,A
DO  - 10.1021/acs.chemmater.0c02908
EP  - 7550
PY  - 2020///
SN  - 0897-4756
SP  - 7542
TI  - Chemical trends in the lattice thermal conductivity of Li(Ni, Mn, Co)O-2 (NMC) battery cathodes
T2  - Chemistry of Materials
UR  - http://dx.doi.org/10.1021/acs.chemmater.0c02908
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000569075300044&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://pubs.acs.org/doi/10.1021/acs.chemmater.0c02908
UR  - http://hdl.handle.net/10044/1/84202
VL  - 32
ER  -
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