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Understanding the Bonding Nature of Uranyl Ion and Functionalized Graphene: A Theoretical Study
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; Shi, WQ;; Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群)
AbstractStudying 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.
Subject AreaChemistry; Physics
Indexed BySCI ; ADS
WOS IDWOS:000333381700017
ADS Bibcode2014JPCA..118.2149W
ADS URLhttps://ui.adsabs.harvard.edu/abs/2014JPCA..118.2149W
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2014JPCA..118.2149W/citations
Citation statistics
Cited Times:16 [ADS]
Document Type期刊论文
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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.
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