First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated state
The structural and chemical features of delithiated layer-structured cathodes (Li _0.333 TMO _2 , TM = Ni and Co) are investigated. Energetically stable structures are evaluated by combing particle swarm optimization algorithm and density functional theory calculations. The concentration of defects...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/aba804 |
| _version_ | 1797746245450596352 |
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| author | Yongseon Kim |
| author_facet | Yongseon Kim |
| author_sort | Yongseon Kim |
| collection | DOAJ |
| description | The structural and chemical features of delithiated layer-structured cathodes (Li _0.333 TMO _2 , TM = Ni and Co) are investigated. Energetically stable structures are evaluated by combing particle swarm optimization algorithm and density functional theory calculations. The concentration of defects is calculated assuming that the entire crystal is the statistical combination of the lowest-energy structures. TM antisites that occupy Li sites and interstitial Li ions at tetrahedral sites are the major defect types in Li _0.333 TMO _2 ; their prevalence decreases with increase in Co content. The oxidation state of Ni ions increases in the presence of Co, because the Co ions sustain low oxidation numbers, which results in decrease in the possibility of Ni ^2+ formation. In addition, the covalent bond of Co–O appears to be stronger than that of Ni–O. Therefore, the suppression of Ni ^2+ formation and the strong covalent bonding are proposed as the mechanisms underlying the stabilizing effect of Co. |
| first_indexed | 2024-03-12T15:34:08Z |
| format | Article |
| id | doaj.art-2698ac65a49e48e9a0552fa7d7f81430 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:34:08Z |
| publishDate | 2020-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-2698ac65a49e48e9a0552fa7d7f814302023-08-09T16:16:54ZengIOP PublishingMaterials Research Express2053-15912020-01-017707550710.1088/2053-1591/aba804First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated stateYongseon Kim0https://orcid.org/0000-0003-3622-0999Department of Materials Science and Engineering, Inha University , Incheon, 22212, Republic of KoreaThe structural and chemical features of delithiated layer-structured cathodes (Li _0.333 TMO _2 , TM = Ni and Co) are investigated. Energetically stable structures are evaluated by combing particle swarm optimization algorithm and density functional theory calculations. The concentration of defects is calculated assuming that the entire crystal is the statistical combination of the lowest-energy structures. TM antisites that occupy Li sites and interstitial Li ions at tetrahedral sites are the major defect types in Li _0.333 TMO _2 ; their prevalence decreases with increase in Co content. The oxidation state of Ni ions increases in the presence of Co, because the Co ions sustain low oxidation numbers, which results in decrease in the possibility of Ni ^2+ formation. In addition, the covalent bond of Co–O appears to be stronger than that of Ni–O. Therefore, the suppression of Ni ^2+ formation and the strong covalent bonding are proposed as the mechanisms underlying the stabilizing effect of Co.https://doi.org/10.1088/2053-1591/aba804lithium ion batterycathodesimulationdefectoxidation state |
| spellingShingle | Yongseon Kim First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated state Materials Research Express lithium ion battery cathode simulation defect oxidation state |
| title | First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated state |
| title_full | First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated state |
| title_fullStr | First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated state |
| title_full_unstemmed | First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated state |
| title_short | First-principles investigation of the effect of Co in stabilizing the structures of layer-structured cathodes in delithiated state |
| title_sort | first principles investigation of the effect of co in stabilizing the structures of layer structured cathodes in delithiated state |
| topic | lithium ion battery cathode simulation defect oxidation state |
| url | https://doi.org/10.1088/2053-1591/aba804 |
| work_keys_str_mv | AT yongseonkim firstprinciplesinvestigationoftheeffectofcoinstabilizingthestructuresoflayerstructuredcathodesindelithiatedstate |