Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method
There are a few structures available for the layered LiCoO2 cathode materials, with the metals in different atomic positions. In this study, first principles calculations based on density functional theory were used to evaluate two LiCoO2 structures with different Li+ and Co3+ atomic positions. The...
Gespeichert in:
| Hauptverfasser: | , , , , |
|---|---|
| Format: | Tagungsbericht |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | 1 |
| container_start_page | |
| container_title | |
| container_volume | 1877 |
| creator | Mustaffa, D. T. Kamarulzaman, N. Taib, M. F. M. Rusdi, R. Ibrahim, A. B. |
| description | There are a few structures available for the layered LiCoO2 cathode materials, with the metals in different atomic positions. In this study, first principles calculations based on density functional theory were used to evaluate two LiCoO2 structures with different Li+ and Co3+ atomic positions. The calculation were conducted using local density approximation and by comparing the total energy of both LiCoO2 hexagonal R-3m structure, Li+ has more tendency for being in the 3a Wyckoff position instead of 3b. The calculated band structures of each LiCoO2 structures were also presented in this paper. |
| doi_str_mv | 10.1063/1.4999895 |
| format | Conference Proceeding |
| fullrecord | <record><control><sourceid>proquest_scita</sourceid><recordid>TN_cdi_proquest_journals_2116077816</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2116077816</sourcerecordid><originalsourceid>FETCH-LOGICAL-c258t-140fb21f5b1ca657ada3706d66ce6a81bbfb55e1a226889f628cda454de053b63</originalsourceid><addsrcrecordid>eNp9kM1KAzEUhYMoWKsL3yDgTpmaZCaZmaUM_kGhmwruQiY_bcp0MiaZQh_Btza1BXeuDpfzcc-9B4BbjGYYsfwRz4q6rquanoEJphRnJcPsHEwQqouMFPnnJbgKYYMQqcuymoDv5Vo7r6OVooO23-kQ7UpE6_oAnYFz-wBFr2Dj8gc4uGCPjnEedmKvvVYJadyCJIlrO25h8mErYtR-D6WIa6c03Io02hQwBtuvoLE-RDh420s7dMnWB-waXBjRBX1z0in4eHleNm_ZfPH63jzNM0loFTNcINMSbGiLpWC0FErkJWKKMamZqHDbmpZSjQUhrKpqw0gllShooTSiecvyKbg77h28-xrTv3zjRt-nSE4wZijVgg_U_ZEK0sbfPng6eCv8nmPED1VzzE9V_wfvnP8D-aBM_gNtYIFe</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>conference_proceeding</recordtype><pqid>2116077816</pqid></control><display><type>conference_proceeding</type><title>Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method</title><source>AIP Journals Complete</source><creator>Mustaffa, D. T. ; Kamarulzaman, N. ; Taib, M. F. M. ; Rusdi, R. ; Ibrahim, A. B.</creator><contributor>Mastuli, Mohd Sufri ; Kamarulzaman, Norlida ; Rusdi, Roshidah ; Badar, Nurhanna</contributor><creatorcontrib>Mustaffa, D. T. ; Kamarulzaman, N. ; Taib, M. F. M. ; Rusdi, R. ; Ibrahim, A. B. ; Mastuli, Mohd Sufri ; Kamarulzaman, Norlida ; Rusdi, Roshidah ; Badar, Nurhanna</creatorcontrib><description>There are a few structures available for the layered LiCoO2 cathode materials, with the metals in different atomic positions. In this study, first principles calculations based on density functional theory were used to evaluate two LiCoO2 structures with different Li+ and Co3+ atomic positions. The calculation were conducted using local density approximation and by comparing the total energy of both LiCoO2 hexagonal R-3m structure, Li+ has more tendency for being in the 3a Wyckoff position instead of 3b. The calculated band structures of each LiCoO2 structures were also presented in this paper.</description><identifier>ISSN: 0094-243X</identifier><identifier>EISSN: 1551-7616</identifier><identifier>DOI: 10.1063/1.4999895</identifier><identifier>CODEN: APCPCS</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Cathodes ; Density functional theory ; Electrode materials ; First principles ; Lithium ; Lithium compounds ; Lithium-ion batteries ; Mathematical analysis ; Rechargeable batteries</subject><ispartof>AIP conference proceedings, 2017, Vol.1877 (1)</ispartof><rights>Author(s)</rights><rights>2017 Author(s). Published by AIP Publishing.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c258t-140fb21f5b1ca657ada3706d66ce6a81bbfb55e1a226889f628cda454de053b63</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/acp/article-lookup/doi/10.1063/1.4999895$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>309,310,314,776,780,785,786,790,4498,23909,23910,25118,27901,27902,76126</link.rule.ids></links><search><contributor>Mastuli, Mohd Sufri</contributor><contributor>Kamarulzaman, Norlida</contributor><contributor>Rusdi, Roshidah</contributor><contributor>Badar, Nurhanna</contributor><creatorcontrib>Mustaffa, D. T.</creatorcontrib><creatorcontrib>Kamarulzaman, N.</creatorcontrib><creatorcontrib>Taib, M. F. M.</creatorcontrib><creatorcontrib>Rusdi, R.</creatorcontrib><creatorcontrib>Ibrahim, A. B.</creatorcontrib><title>Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method</title><title>AIP conference proceedings</title><description>There are a few structures available for the layered LiCoO2 cathode materials, with the metals in different atomic positions. In this study, first principles calculations based on density functional theory were used to evaluate two LiCoO2 structures with different Li+ and Co3+ atomic positions. The calculation were conducted using local density approximation and by comparing the total energy of both LiCoO2 hexagonal R-3m structure, Li+ has more tendency for being in the 3a Wyckoff position instead of 3b. The calculated band structures of each LiCoO2 structures were also presented in this paper.</description><subject>Cathodes</subject><subject>Density functional theory</subject><subject>Electrode materials</subject><subject>First principles</subject><subject>Lithium</subject><subject>Lithium compounds</subject><subject>Lithium-ion batteries</subject><subject>Mathematical analysis</subject><subject>Rechargeable batteries</subject><issn>0094-243X</issn><issn>1551-7616</issn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2017</creationdate><recordtype>conference_proceeding</recordtype><recordid>eNp9kM1KAzEUhYMoWKsL3yDgTpmaZCaZmaUM_kGhmwruQiY_bcp0MiaZQh_Btza1BXeuDpfzcc-9B4BbjGYYsfwRz4q6rquanoEJphRnJcPsHEwQqouMFPnnJbgKYYMQqcuymoDv5Vo7r6OVooO23-kQ7UpE6_oAnYFz-wBFr2Dj8gc4uGCPjnEedmKvvVYJadyCJIlrO25h8mErYtR-D6WIa6c03Io02hQwBtuvoLE-RDh420s7dMnWB-waXBjRBX1z0in4eHleNm_ZfPH63jzNM0loFTNcINMSbGiLpWC0FErkJWKKMamZqHDbmpZSjQUhrKpqw0gllShooTSiecvyKbg77h28-xrTv3zjRt-nSE4wZijVgg_U_ZEK0sbfPng6eCv8nmPED1VzzE9V_wfvnP8D-aBM_gNtYIFe</recordid><startdate>20170911</startdate><enddate>20170911</enddate><creator>Mustaffa, D. T.</creator><creator>Kamarulzaman, N.</creator><creator>Taib, M. F. M.</creator><creator>Rusdi, R.</creator><creator>Ibrahim, A. B.</creator><general>American Institute of Physics</general><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20170911</creationdate><title>Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method</title><author>Mustaffa, D. T. ; Kamarulzaman, N. ; Taib, M. F. M. ; Rusdi, R. ; Ibrahim, A. B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c258t-140fb21f5b1ca657ada3706d66ce6a81bbfb55e1a226889f628cda454de053b63</frbrgroupid><rsrctype>conference_proceedings</rsrctype><prefilter>conference_proceedings</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Cathodes</topic><topic>Density functional theory</topic><topic>Electrode materials</topic><topic>First principles</topic><topic>Lithium</topic><topic>Lithium compounds</topic><topic>Lithium-ion batteries</topic><topic>Mathematical analysis</topic><topic>Rechargeable batteries</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mustaffa, D. T.</creatorcontrib><creatorcontrib>Kamarulzaman, N.</creatorcontrib><creatorcontrib>Taib, M. F. M.</creatorcontrib><creatorcontrib>Rusdi, R.</creatorcontrib><creatorcontrib>Ibrahim, A. B.</creatorcontrib><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mustaffa, D. T.</au><au>Kamarulzaman, N.</au><au>Taib, M. F. M.</au><au>Rusdi, R.</au><au>Ibrahim, A. B.</au><au>Mastuli, Mohd Sufri</au><au>Kamarulzaman, Norlida</au><au>Rusdi, Roshidah</au><au>Badar, Nurhanna</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method</atitle><btitle>AIP conference proceedings</btitle><date>2017-09-11</date><risdate>2017</risdate><volume>1877</volume><issue>1</issue><issn>0094-243X</issn><eissn>1551-7616</eissn><coden>APCPCS</coden><abstract>There are a few structures available for the layered LiCoO2 cathode materials, with the metals in different atomic positions. In this study, first principles calculations based on density functional theory were used to evaluate two LiCoO2 structures with different Li+ and Co3+ atomic positions. The calculation were conducted using local density approximation and by comparing the total energy of both LiCoO2 hexagonal R-3m structure, Li+ has more tendency for being in the 3a Wyckoff position instead of 3b. The calculated band structures of each LiCoO2 structures were also presented in this paper.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4999895</doi><tpages>4</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0094-243X |
| ispartof | AIP conference proceedings, 2017, Vol.1877 (1) |
| issn | 0094-243X 1551-7616 |
| language | eng |
| recordid | cdi_proquest_journals_2116077816 |
| source | AIP Journals Complete |
| subjects | Cathodes Density functional theory Electrode materials First principles Lithium Lithium compounds Lithium-ion batteries Mathematical analysis Rechargeable batteries |
| title | Theoretical investigations of Li+ and Co3+ positions for layered LiCoO2 Lithium ion battery cathode material using first principle method |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-09T11%3A50%3A42IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_scita&rft_val_fmt=info:ofi/fmt:kev:mtx:book&rft.genre=proceeding&rft.atitle=Theoretical%20investigations%20of%20Li+%20and%20Co3+%20positions%20for%20layered%20LiCoO2%20Lithium%20ion%20battery%20cathode%20material%20using%20first%20principle%20method&rft.btitle=AIP%20conference%20proceedings&rft.au=Mustaffa,%20D.%20T.&rft.date=2017-09-11&rft.volume=1877&rft.issue=1&rft.issn=0094-243X&rft.eissn=1551-7616&rft.coden=APCPCS&rft_id=info:doi/10.1063/1.4999895&rft_dat=%3Cproquest_scita%3E2116077816%3C/proquest_scita%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2116077816&rft_id=info:pmid/&rfr_iscdi=true |