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Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study
Zhang YJ(张玉娟); Lan JH(蓝建慧); Wang L(王琳); Wu QY(吴群燕); Wang CZ(王聪芝); Bo T(薄涛); Chai ZF(柴之芳); Shi WQ(石伟群); Zhang, YJ; Lan, JH; Wang, L; Wu, QY; Wang, CZ; Bo, T; Chai, ZF; Shi, WQ
2016
Source PublicationJOURNAL OF HAZARDOUS MATERIALS
ISSN0304-3894
EISSN1873-3336
Volume308Pages:402-410
SubtypeArticle
AbstractIn 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.
KeywordUranyl ion Hydroxylated titanium carbide nanosheet Adsorption mechanism First-principles method
DOI10.1016/j.jhazmat.2016.01.053
Indexed BySCI
Language英语
WOS IDWOS:000374803600047
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/248082
Collection院士
多学科研究中心
Recommended Citation
GB/T 7714
Zhang YJ,Lan JH,Wang L,et al. Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study[J]. JOURNAL OF HAZARDOUS MATERIALS,2016,308:402-410.
APA 张玉娟.,蓝建慧.,王琳.,吴群燕.,王聪芝.,...&Shi, WQ.(2016).Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study.JOURNAL OF HAZARDOUS MATERIALS,308,402-410.
MLA 张玉娟,et al."Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study".JOURNAL OF HAZARDOUS MATERIALS 308(2016):402-410.
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