期刊
APPLIED SURFACE SCIENCE
卷 435, 期 -, 页码 210-215出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2017.11.101
关键词
Ti2C-based MXene; Functional group; Non-uniform surface; Anchoring material; First-principles calculation
类别
资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT and Future Planning [2016R1A2B4010674]
- National Research Foundation of Korea [2016R1A2B4010674] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.
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