Understanding the Bonding Nature of Uranyl Ion and Functionalized Graphene: A Theoretical Study
文献类型：期刊论文
| 作者 | Wu QY(吴群燕) ; Lan JH(蓝建慧); Wang CZ(王聪芝); Wu, QY; Lan, JH; Wang, CZ; Xiao, CL; Zhao, YL; Wei, YZ; Chai, ZF
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
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| 出版日期 | 2014 |
| 卷号 | 118期号:11页码:2149-2158 |
| 英文摘要 | Studying the bonding nature of uranyl ion and graphene oxide (GO) is very important for understanding the mechanism of the removal of uranium from radioactive wastewater with GO-based materials. We have optimized 22 complexes between uranyl ion and GO applying density functional theory (DFT) combined with quasi-relativistic small-core pseudopotentials. The studied oxygen-containing functional groups include hydroxyl, carboxyl, amido, and dimethylformamide. It is observed that the distances between uranium atoms and oxygen atoms of GO (U-OG) are shorter in the anionic GO complexes (uranyl/GO(-/2-)) compared to the neutral GO ones (uranyl/GO). The formation of hydrogen bonds in the uranyl/GO(-/2-) complexes can enhance the binding ability of anionic GO toward uranyl ions. Furthermore, the thermodynamic calculations show that the changes of the Gibbs free energies in solution are relatively more negative for complexation reactions concerning the hydroxyl and carboxyl functionalized anionic GO complexes. Therefore, both the geometries and thermodynamic energies indicate that the binding abilities of uranyl ions toward GO modified by hydroxyl and carboxyl groups are much stronger compared to those by amido and dimethylformamide groups. This study can provide insights for designing new nanomaterials that can efficiently remove radionuclides from radioactive wastewater. |
| 学科主题 | Chemistry; Physics |
| 收录类别 | SCI |
| WOS记录号 | WOS:000333381700017 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/225132]  |
| 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 | Wu QY,Lan JH,Wang CZ,et al. Understanding the Bonding Nature of Uranyl Ion and Functionalized Graphene: A Theoretical Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(11):2149-2158. |
| APA | 吴群燕.,蓝建慧.,王聪芝.,Wu, QY.,Lan, JH.,...&石伟群.(2014).Understanding the Bonding Nature of Uranyl Ion and Functionalized Graphene: A Theoretical Study.JOURNAL OF PHYSICAL CHEMISTRY A,118(11),2149-2158. |
| MLA | 吴群燕,et al."Understanding the Bonding Nature of Uranyl Ion and Functionalized Graphene: A Theoretical Study".JOURNAL OF PHYSICAL CHEMISTRY A 118.11(2014):2149-2158. |
入库方式： OAI收割
来源：高能物理研究所
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