The role of Ru doping on the electronic, mechanical and vibrational properties of Li 2 MnO 3 cathode material

We present a comprehensive first-principles study of Ru-doped Li2MnO3 cathode material for lithium-ion batteries, utilising hybrid density functional calculations. Ru was chosen due to its ability to enhance cycling stability and structural integrity. The investigated structures, adapted from a prev...

Full description

Saved in:
Bibliographic Details
Published in:MATEC web of conferences 2024, Vol.406, p.6015
Main Authors: Mphahlele, Mamonamane, Masedi, Mallang, Malatji, Kemeridge, Ngoepe, Phuti, Ledwaba, Raesibe
Format: Article
Language:English
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by
cites cdi_FETCH-crossref_primary_10_1051_matecconf_2024406060153
container_end_page
container_issue
container_start_page 6015
container_title MATEC web of conferences
container_volume 406
creator Mphahlele, Mamonamane
Masedi, Mallang
Malatji, Kemeridge
Ngoepe, Phuti
Ledwaba, Raesibe
description We present a comprehensive first-principles study of Ru-doped Li2MnO3 cathode material for lithium-ion batteries, utilising hybrid density functional calculations. Ru was chosen due to its ability to enhance cycling stability and structural integrity. The investigated structures, adapted from a previous study and generated through cluster expansion, include Li 2 RuO 3 , Li 2 Mn 0.33 Ru 0.6 7O 3 , and Li 2 Mn 0.5 Ru 0.5 O 3 , which are compared with the pristine material. The primary properties under investigation include the density of states, phonon dispersion curves, and elastic properties. The analysis of the density of states reveals that Li 2 Mn 0.33 Ru 0.67 O 3 and Li 2 RuO 3 exhibit metallic magnetism, while Li 2 Mn 0.5 Ru 0.5 O 3 behaves as a semiconductor with a narrower band gap than Li 2 MnO 3 . Ru doping in Li 2 MnO 3 narrows the bandgap, enhancing conductivity and structural integrity, which is expected to improve lithium-ion battery performance.
doi_str_mv 10.1051/matecconf/202440606015
format article
fullrecord <record><control><sourceid>crossref</sourceid><recordid>TN_cdi_crossref_primary_10_1051_matecconf_202440606015</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>10_1051_matecconf_202440606015</sourcerecordid><originalsourceid>FETCH-crossref_primary_10_1051_matecconf_2024406060153</originalsourceid><addsrcrecordid>eNqdj0FLAzEQhYNUsNT-BZkf0NpJtt3Sc1E8KIL04C3E7KwbyWaWSRT89-6CSM_yDvMewzzmU-pG463Gnd70rpD3nNqNQbPdYj1K7y7U3Jhar01Vv87O_JVa5vyBiLo67PGwn6v-1BEIRwJu4eUTGh5CegdOUMYFRfJFOAW_gp5850bnIrjUwFd4E1cCpzEPwgNJCZSnlscABp7SM1TgXem4IZi-lODitbpsXcy0_J0LVd_fnY4Pay-cs1BrBwm9k2-r0U589o_PnvNV_z78ATmMXdc</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>The role of Ru doping on the electronic, mechanical and vibrational properties of Li 2 MnO 3 cathode material</title><source>Publicly Available Content Database</source><creator>Mphahlele, Mamonamane ; Masedi, Mallang ; Malatji, Kemeridge ; Ngoepe, Phuti ; Ledwaba, Raesibe</creator><creatorcontrib>Mphahlele, Mamonamane ; Masedi, Mallang ; Malatji, Kemeridge ; Ngoepe, Phuti ; Ledwaba, Raesibe</creatorcontrib><description>We present a comprehensive first-principles study of Ru-doped Li2MnO3 cathode material for lithium-ion batteries, utilising hybrid density functional calculations. Ru was chosen due to its ability to enhance cycling stability and structural integrity. The investigated structures, adapted from a previous study and generated through cluster expansion, include Li 2 RuO 3 , Li 2 Mn 0.33 Ru 0.6 7O 3 , and Li 2 Mn 0.5 Ru 0.5 O 3 , which are compared with the pristine material. The primary properties under investigation include the density of states, phonon dispersion curves, and elastic properties. The analysis of the density of states reveals that Li 2 Mn 0.33 Ru 0.67 O 3 and Li 2 RuO 3 exhibit metallic magnetism, while Li 2 Mn 0.5 Ru 0.5 O 3 behaves as a semiconductor with a narrower band gap than Li 2 MnO 3 . Ru doping in Li 2 MnO 3 narrows the bandgap, enhancing conductivity and structural integrity, which is expected to improve lithium-ion battery performance.</description><identifier>ISSN: 2261-236X</identifier><identifier>EISSN: 2261-236X</identifier><identifier>DOI: 10.1051/matecconf/202440606015</identifier><language>eng</language><ispartof>MATEC web of conferences, 2024, Vol.406, p.6015</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-crossref_primary_10_1051_matecconf_2024406060153</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,4010,27900,27901,27902</link.rule.ids></links><search><creatorcontrib>Mphahlele, Mamonamane</creatorcontrib><creatorcontrib>Masedi, Mallang</creatorcontrib><creatorcontrib>Malatji, Kemeridge</creatorcontrib><creatorcontrib>Ngoepe, Phuti</creatorcontrib><creatorcontrib>Ledwaba, Raesibe</creatorcontrib><title>The role of Ru doping on the electronic, mechanical and vibrational properties of Li 2 MnO 3 cathode material</title><title>MATEC web of conferences</title><description>We present a comprehensive first-principles study of Ru-doped Li2MnO3 cathode material for lithium-ion batteries, utilising hybrid density functional calculations. Ru was chosen due to its ability to enhance cycling stability and structural integrity. The investigated structures, adapted from a previous study and generated through cluster expansion, include Li 2 RuO 3 , Li 2 Mn 0.33 Ru 0.6 7O 3 , and Li 2 Mn 0.5 Ru 0.5 O 3 , which are compared with the pristine material. The primary properties under investigation include the density of states, phonon dispersion curves, and elastic properties. The analysis of the density of states reveals that Li 2 Mn 0.33 Ru 0.67 O 3 and Li 2 RuO 3 exhibit metallic magnetism, while Li 2 Mn 0.5 Ru 0.5 O 3 behaves as a semiconductor with a narrower band gap than Li 2 MnO 3 . Ru doping in Li 2 MnO 3 narrows the bandgap, enhancing conductivity and structural integrity, which is expected to improve lithium-ion battery performance.</description><issn>2261-236X</issn><issn>2261-236X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNqdj0FLAzEQhYNUsNT-BZkf0NpJtt3Sc1E8KIL04C3E7KwbyWaWSRT89-6CSM_yDvMewzzmU-pG463Gnd70rpD3nNqNQbPdYj1K7y7U3Jhar01Vv87O_JVa5vyBiLo67PGwn6v-1BEIRwJu4eUTGh5CegdOUMYFRfJFOAW_gp5850bnIrjUwFd4E1cCpzEPwgNJCZSnlscABp7SM1TgXem4IZi-lODitbpsXcy0_J0LVd_fnY4Pay-cs1BrBwm9k2-r0U589o_PnvNV_z78ATmMXdc</recordid><startdate>2024</startdate><enddate>2024</enddate><creator>Mphahlele, Mamonamane</creator><creator>Masedi, Mallang</creator><creator>Malatji, Kemeridge</creator><creator>Ngoepe, Phuti</creator><creator>Ledwaba, Raesibe</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>2024</creationdate><title>The role of Ru doping on the electronic, mechanical and vibrational properties of Li 2 MnO 3 cathode material</title><author>Mphahlele, Mamonamane ; Masedi, Mallang ; Malatji, Kemeridge ; Ngoepe, Phuti ; Ledwaba, Raesibe</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-crossref_primary_10_1051_matecconf_2024406060153</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mphahlele, Mamonamane</creatorcontrib><creatorcontrib>Masedi, Mallang</creatorcontrib><creatorcontrib>Malatji, Kemeridge</creatorcontrib><creatorcontrib>Ngoepe, Phuti</creatorcontrib><creatorcontrib>Ledwaba, Raesibe</creatorcontrib><collection>CrossRef</collection><jtitle>MATEC web of conferences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mphahlele, Mamonamane</au><au>Masedi, Mallang</au><au>Malatji, Kemeridge</au><au>Ngoepe, Phuti</au><au>Ledwaba, Raesibe</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The role of Ru doping on the electronic, mechanical and vibrational properties of Li 2 MnO 3 cathode material</atitle><jtitle>MATEC web of conferences</jtitle><date>2024</date><risdate>2024</risdate><volume>406</volume><spage>6015</spage><pages>6015-</pages><issn>2261-236X</issn><eissn>2261-236X</eissn><abstract>We present a comprehensive first-principles study of Ru-doped Li2MnO3 cathode material for lithium-ion batteries, utilising hybrid density functional calculations. Ru was chosen due to its ability to enhance cycling stability and structural integrity. The investigated structures, adapted from a previous study and generated through cluster expansion, include Li 2 RuO 3 , Li 2 Mn 0.33 Ru 0.6 7O 3 , and Li 2 Mn 0.5 Ru 0.5 O 3 , which are compared with the pristine material. The primary properties under investigation include the density of states, phonon dispersion curves, and elastic properties. The analysis of the density of states reveals that Li 2 Mn 0.33 Ru 0.67 O 3 and Li 2 RuO 3 exhibit metallic magnetism, while Li 2 Mn 0.5 Ru 0.5 O 3 behaves as a semiconductor with a narrower band gap than Li 2 MnO 3 . Ru doping in Li 2 MnO 3 narrows the bandgap, enhancing conductivity and structural integrity, which is expected to improve lithium-ion battery performance.</abstract><doi>10.1051/matecconf/202440606015</doi></addata></record>
fulltext fulltext
identifier ISSN: 2261-236X
ispartof MATEC web of conferences, 2024, Vol.406, p.6015
issn 2261-236X
2261-236X
language eng
recordid cdi_crossref_primary_10_1051_matecconf_202440606015
source Publicly Available Content Database
title The role of Ru doping on the electronic, mechanical and vibrational properties of Li 2 MnO 3 cathode material
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-09T08%3A04%3A46IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-crossref&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=The%20role%20of%20Ru%20doping%20on%20the%20electronic,%20mechanical%20and%20vibrational%20properties%20of%20Li%202%20MnO%203%20cathode%20material&rft.jtitle=MATEC%20web%20of%20conferences&rft.au=Mphahlele,%20Mamonamane&rft.date=2024&rft.volume=406&rft.spage=6015&rft.pages=6015-&rft.issn=2261-236X&rft.eissn=2261-236X&rft_id=info:doi/10.1051/matecconf/202440606015&rft_dat=%3Ccrossref%3E10_1051_matecconf_202440606015%3C/crossref%3E%3Cgrp_id%3Ecdi_FETCH-crossref_primary_10_1051_matecconf_2024406060153%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true