Understanding the anchoring behavior of titanium carbide-based MXenes depending on the functional group in Li-S batteries: A density functional theory study
- Authors
- Sim, Eun Seob; Yi, Gyu Seong; Je, Minyeong; Lee, Youngbin; Chung, Yong-Chae
- Issue Date
- Feb-2017
- Publisher
- ELSEVIER SCIENCE BV
- Keywords
- Lithium-sulfur battery; Shuttle effect; Anchoring material; Ti2C-based MXene; Density functional theory
- Citation
- JOURNAL OF POWER SOURCES, v.342, pp.64 - 69
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF POWER SOURCES
- Volume
- 342
- Start Page
- 64
- End Page
- 69
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/21203
- DOI
- 10.1016/j.jpowsour.2016.12.042
- ISSN
- 0378-7753
- 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.
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