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Understanding the Interactions of Neptunium and Plutonium Ions with Graphene Oxide: Scalar-Relativistic DFT Investigations
Wu QY(吴群燕); Lan JH(蓝建慧); 王聪芝Wu, QY; Lan, JH; Wang, CZ; Zhao, YL; Chai, ZF; Shi, WQ;; Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群)
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2014
卷号118期号:44页码:10273-10280
学科分类Chemistry; Physics
DOI10.1021/jp5069945
英文摘要Due to the vast application potential of graphene oxide (GO)-based materials in nuclear waste processing, it is of pivotal importance to investigate the interaction mechanisms between actinide cations such as Np(V) and Pu(IV, VI) ions and GO. In this work, we have considered four types of GOs modified by hydroxyl, carboxyl, and carbonyl groups at the edge and epoxy group on the surface, respectively. The structures, bonding nature, and binding energies of Np(V) and Pu(IV, VI) complexes with GOs have been investigated systematically using scalar-relativistic density functional theory (DFT). Geometries and harmonic frequencies suggest that Pu(IV) ions coordinate more easily with GOs compared to Np(V) and Pu(VI) ions. NBO and electron density analyses reveal that the coordination bond between Pu(IV) ions and GO possesses more covalency, whereas for Np(V) and Pu(VI) ions electrostatic interaction dominates the An-O-G bond. The binding energies in aqueous solution reveal that the adsorption abilities of all GOs for actinide ions follow the order of Pu(IV) > Pu(VI) > Np(V), which is in excellent agreement with experimental observations. It is expected that this study can provide useful information for developing more efficient GO-based materials for radioactive wastewater treatment.
收录类别SCI
WOS记录号WOS:000344579100014
引用统计
被引频次:21[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/225133
专题院士_期刊论文
中国科学院高能物理研究所_多学科研究中心
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Wu QY,Lan JH,王聪芝Wu, QY,et al. Understanding the Interactions of Neptunium and Plutonium Ions with Graphene Oxide: Scalar-Relativistic DFT Investigations[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(44):10273-10280.
APA 吴群燕.,蓝建慧.,王聪芝Wu, QY.,Lan, JH.,Wang, CZ.,...&石伟群.(2014).Understanding the Interactions of Neptunium and Plutonium Ions with Graphene Oxide: Scalar-Relativistic DFT Investigations.JOURNAL OF PHYSICAL CHEMISTRY A,118(44),10273-10280.
MLA 吴群燕,et al."Understanding the Interactions of Neptunium and Plutonium Ions with Graphene Oxide: Scalar-Relativistic DFT Investigations".JOURNAL OF PHYSICAL CHEMISTRY A 118.44(2014):10273-10280.
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