Non-uniformly functionalized titanium carbide-based MXenes as an anchoring material for Li-S batteries: A first-principles calculation
- Title
- Non-uniformly functionalized titanium carbide-based MXenes as an anchoring material for Li-S batteries: A first-principles calculation
- Author
- 정용재
- Keywords
- Ti2C-based MXene; Functional group; Non-uniform surface; Anchoring material; First-principles calculation
- Issue Date
- 2018-03
- Publisher
- ELSEVIER SCIENCE BV
- Citation
- APPLIED SURFACE SCIENCE, v. 435, page. 210-215
- Abstract
- In this study, the influence of the non-uniform surface of F-and O-functionalized Ti2C on the anchoring behavior of lithium polysulfide (LiPS) is investigated using density functional theory. In order to consider the non-uniform surface, the substitutional, vacancy, and S-trapped sites of F-and O-functionalized Ti2C are designed. The anchoring behavior is investigated considering the adsorption energy of LiPS, reactivity between Li atoms and the substrate, and the reduction state of the S atoms. On the F-substitutional site of the O-functionalized surface, it is confirmed that the suppressing mechanism changes from the neutralization of S atoms to the anchoring of LiPS. However, too strong of an interaction between Ti atoms exposed at the vacancy site and S atoms induces trapping of the S atom at the vacancies of both F-and O-functionalized surfaces. As a result of the trapping of the S atom, the use of active material decreases. In addition, the S-trapped site originated from the vacancy site does not affect the suppressing mechanism. In conclusion, to optimize the Ti2C-based MXene as an anchoring material for Li-S batteries, the preparation process should be focused on eliminating the vacancy of functional groups. (C) 2017 Elsevier B.V. All rights reserved.
- URI
- https://www.sciencedirect.com/science/article/pii/S0169433217333731?via%3Dihubhttps://repository.hanyang.ac.kr/handle/20.500.11754/117757
- ISSN
- 0169-4332; 1873-5584
- DOI
- 10.1016/j.apsusc.2017.11.101
- Appears in Collections:
- COLLEGE OF ENGINEERING[S](공과대학) > MATERIALS SCIENCE AND ENGINEERING(신소재공학부) > Articles
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