Water-stable S-functionalized Ti3C2 MXene for high-performance Sr and Cs adsorption

In this study, S-functionalized Ti3C2 MXene has been systematically investigated as a potential adsorbent for Sr and Cs ions using first-principles simulations. In sharp contrast to Ti3C2O2 MXene, Ti3C2S2 nanolayers remain stable in water at room temperature, which is attributed to the terminal S fu...

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Bibliographic Details
Published in:Surfaces and interfaces 2024-10, Vol.53, p.105072, Article 105072
Main Authors: Qiu, Kaikai, Zhang, Yujuan, Li, Sifan, Jin, Jingyuan, Zhang, Yu, Shi, Weiqun
Format: Article
Language:English
Subjects:
Adsorption
First-principles simulation
MXene material
Radionuclide
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Summary:In this study, S-functionalized Ti3C2 MXene has been systematically investigated as a potential adsorbent for Sr and Cs ions using first-principles simulations. In sharp contrast to Ti3C2O2 MXene, Ti3C2S2 nanolayers remain stable in water at room temperature, which is attributed to the terminal S functional group isolating water molecules. Taking into account the factors such as exfoliation feasibility, adsorption strength, adsorption capacity and competitive ion interference, we have identified Ti3C2S2 as a highly promising adsorbent for Sr and Cs ions. Specifically, in terms of adsorption capacity, the adsorption saturation of Ti3C2S2 for Sr and Cs has been reached a coverage of 1 monolayer and 8/9 monolayer, respectively, surpassing all the commonly reported Ti3C2T2 (T = O, F, and OH) MXenes. [Display omitted]
ISSN:2468-0230
DOI:10.1016/j.surfin.2024.105072