A first-principles study on the effect of oxygen content on the structural and electronic properties of silicon suboxide as anode material for lithium ion batteries
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Rahaman, Obaidur | - |
dc.contributor.author | Mortazavi, Bohayra | - |
dc.contributor.author | Rabczuk, Timon | - |
dc.date.accessioned | 2021-09-04T01:57:30Z | - |
dc.date.available | 2021-09-04T01:57:30Z | - |
dc.date.created | 2021-06-16 | - |
dc.date.issued | 2016-03-01 | - |
dc.identifier.issn | 0378-7753 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/89258 | - |
dc.description.abstract | Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exists about the role of oxygen content on its performance. To this aim, we used density functional theory to create silicon suboxide matrices of various Si:0 ratios and investigated the role of oxygen content on the structural, dynamic, electronic properties and lithiation behavior of the matrices. Our study demonstrates that the 0 atoms interact strongly with the inserted Li atoms resulting in a disintegration of the host matrix. We found that higher concentration of oxygen atoms in the mixture reduces its relative expansion upon lithiation, which is a desirable quality for anode materials. It helps in preventing crack formation and pulverization due to large fluctuations in volume. Our study also demonstrates that a higher oxygen content increases the lithium storage capacity of the anode. However, it can also cause the formation of stable complexes like lithium silicates that might result into reversible capacity loss as indicated by the voltage composition curves. The study provides valuable insights into the role of oxygen in moderating the interaction of lithium in silicon suboxide mixture in microscopic details. (C) 2016 Elsevier B.V. All rights reserved. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject | AMORPHOUS-SILICON | - |
dc.subject | NANOSTRUCTURED SILICON | - |
dc.subject | 1ST PRINCIPLES | - |
dc.subject | LITHIATION | - |
dc.subject | PERFORMANCE | - |
dc.subject | PARTICLES | - |
dc.subject | MECHANISM | - |
dc.subject | OXIDATION | - |
dc.subject | MONOXIDE | - |
dc.subject | BEHAVIOR | - |
dc.title | A first-principles study on the effect of oxygen content on the structural and electronic properties of silicon suboxide as anode material for lithium ion batteries | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Rabczuk, Timon | - |
dc.identifier.doi | 10.1016/j.jpowsour.2016.01.003 | - |
dc.identifier.scopusid | 2-s2.0-84954420983 | - |
dc.identifier.wosid | 000370884000079 | - |
dc.identifier.bibliographicCitation | JOURNAL OF POWER SOURCES, v.307, pp.657 - 664 | - |
dc.relation.isPartOf | JOURNAL OF POWER SOURCES | - |
dc.citation.title | JOURNAL OF POWER SOURCES | - |
dc.citation.volume | 307 | - |
dc.citation.startPage | 657 | - |
dc.citation.endPage | 664 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Electrochemistry | - |
dc.relation.journalResearchArea | Energy & Fuels | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Electrochemistry | - |
dc.relation.journalWebOfScienceCategory | Energy & Fuels | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.subject.keywordPlus | AMORPHOUS-SILICON | - |
dc.subject.keywordPlus | NANOSTRUCTURED SILICON | - |
dc.subject.keywordPlus | 1ST PRINCIPLES | - |
dc.subject.keywordPlus | LITHIATION | - |
dc.subject.keywordPlus | PERFORMANCE | - |
dc.subject.keywordPlus | PARTICLES | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | OXIDATION | - |
dc.subject.keywordPlus | MONOXIDE | - |
dc.subject.keywordPlus | BEHAVIOR | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordAuthor | Silicon suboxide | - |
dc.subject.keywordAuthor | Lithium ion batteries | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
(02841) 서울특별시 성북구 안암로 14502-3290-1114
COPYRIGHT © 2021 Korea University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.