Journal
JOURNAL OF HAZARDOUS MATERIALS
Volume 308, Issue -, Pages 402-410Publisher
ELSEVIER
DOI: 10.1016/j.jhazmat.2016.01.053
Keywords
Uranyl ion; Hydroxylated titanium carbide nanosheet; Adsorption mechanism; First-principles method
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Funding
- National Natural Science Foundation of China [21577144, 91326202, 11505006]
- Fundamental Research Funds for the Central Universities [FRF-TP-15-074A1]
- China Postdoctoral Science Foundation [2015T80136]
- Chinese Academy of Sciences [XDA030104]
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In this work, hydroxylated titanium carbide Ti3C2(OH)(2), a representative of the two-dimensional transition metal carbides, has been predicted to be an effective adsorbent for uranyl ions in aqueous environments for the first time using density functional theory simulations. The calculations revealed that the uranyl ion can strongly bind with Ti3C2(OH)(2) nanosheet in aqueous solution regardless of the presence of anionic ligands such as OH-, Cl- and NO3-. The bidentate coordination of uranyl to the surface is energetically more favorable than other adsorption configurations, and the uranyl ion prefers to bind with the deprotonated O adsorption site rather than the protonated one on the hydroxylated surface. During the adsorption process, the chemical adsorption as well as the formation of hydrogen bonds is the dominant factor. (C) 2016 Elsevier B.V. All rights reserved.
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