Understanding the anchoring behavior of titanium carbide-based MXenes depending on the functional group in Li-S batteries: A density functional theory study
DC Field | Value | Language |
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dc.contributor.author | Sim, Eun Seob | - |
dc.contributor.author | Yi, Gyu Seong | - |
dc.contributor.author | Je, Minyeong | - |
dc.contributor.author | Lee, Youngbin | - |
dc.contributor.author | Chung, Yong-Chae | - |
dc.date.accessioned | 2021-08-02T15:51:23Z | - |
dc.date.available | 2021-08-02T15:51:23Z | - |
dc.date.created | 2021-05-12 | - |
dc.date.issued | 2017-02 | - |
dc.identifier.issn | 0378-7753 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/21203 | - |
dc.description.abstract | In this study, the properties of F-functionalized Ti₂C (Ti₂CF₂) and O-functionalized Ti₂C (Ti₂CO₂) as conductive anchoring materials for lithium-sulfur (Li-S) batteries were investigated using the density functional theory (DFT). It was confirmed that both of Ti₂CF₂ and Ti₂CO₂ will suppress the shuttle effect by different suppressing mechanisms depending on the Ti₂CF₂ and Ti₂CO₂. The F-functionalized surface of Ti₂CF₂ suppresses the shuttle effect by strong interaction with lithium polysulfides (LiPSs). On the other hand, the shuttle effect is suppressed on the O-functionalized surface by converting soluble high order LiPSs (Li₂S8, Li₂S7, and Li₂S₆) to insoluble elemental sulfur. In addition, the redox reaction of anchored LiPSs takes place because Ti₂CF₂ and Ti₂CO₂ show metallic properties after anchoring the LiPSs. As a result, the F and O-functionalized surfaces of the Ti₂C-based MXenes will contribute to suppressing the shuttle effect as conductive anchoring materials for Li-S batteries. This theoretical study will provide further insight into the application of MXenes as a conductive anchoring material for Li-S batteries. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | Understanding the anchoring behavior of titanium carbide-based MXenes depending on the functional group in Li-S batteries: A density functional theory study | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Chung, Yong-Chae | - |
dc.identifier.doi | 10.1016/j.jpowsour.2016.12.042 | - |
dc.identifier.scopusid | 2-s2.0-85006494222 | - |
dc.identifier.wosid | 000396186300009 | - |
dc.identifier.bibliographicCitation | JOURNAL OF POWER SOURCES, v.342, pp.64 - 69 | - |
dc.relation.isPartOf | JOURNAL OF POWER SOURCES | - |
dc.citation.title | JOURNAL OF POWER SOURCES | - |
dc.citation.volume | 342 | - |
dc.citation.startPage | 64 | - |
dc.citation.endPage | 69 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
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 | LITHIUM-SULFUR BATTERIES | - |
dc.subject.keywordPlus | LAYERED TI3C2 | - |
dc.subject.keywordPlus | CYCLE LIFE | - |
dc.subject.keywordPlus | PERFORMANCE | - |
dc.subject.keywordPlus | NANOCRYSTALS | - |
dc.subject.keywordPlus | POLYSULFIDES | - |
dc.subject.keywordPlus | ELECTROLYTE | - |
dc.subject.keywordPlus | INTERLAYER | - |
dc.subject.keywordPlus | SHUTTLE | - |
dc.subject.keywordPlus | HYBRID | - |
dc.subject.keywordAuthor | Lithium-sulfur battery | - |
dc.subject.keywordAuthor | Shuttle effect | - |
dc.subject.keywordAuthor | Anchoring material | - |
dc.subject.keywordAuthor | Ti2C-based MXene | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S0378775316317372?via%3Dihub | - |
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