Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study
文献类型：期刊论文
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| 作者 | 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
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| 刊名 | JOURNAL OF HAZARDOUS MATERIALS
 ; JOURNAL OF HAZARDOUS MATERIALS
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| 出版日期 | 2016 ; 2016 |
| 卷号 | 308页码:402-410 |
| 关键词 | Uranyl ion Hydroxylated titanium carbide nanosheet Adsorption mechanism First-principles method |
| ISSN号 | 0304-3894 |
| DOI | 10.1016/j.jhazmat.2016.01.053 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| 电子版国际标准刊号 | 1873-3336 |
| 语种 | 英语 ; 英语 |
| WOS记录号 | WOS:000374803600047 ; WOS:000374803600047 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/248082]  |
| 专题 | 高能物理研究所_院士 高能物理研究所_多学科研究中心 |
| 推荐引用方式 GB/T 7714 | Zhang YJ,Lan JH,Wang L,et al. Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study, Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study[J]. JOURNAL OF HAZARDOUS MATERIALS, JOURNAL OF HAZARDOUS MATERIALS,2016, 2016,308, 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. |
入库方式： OAI收割
来源：高能物理研究所
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