IHEP OpenIR  > 院士
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)
2014
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume118Issue:44Pages:10273-10280
AbstractDue 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.
Subject AreaChemistry; Physics
DOI10.1021/jp5069945
Indexed BySCI ; ADS
Language英语
WOS IDWOS:000344579100014
ADS Bibcode2014JPCA..11810273W
ADS URLhttps://ui.adsabs.harvard.edu/abs/2014JPCA..11810273W
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2014JPCA..11810273W/citations
Citation statistics
Cited Times:11 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/225133
Collection院士
多学科研究中心
Recommended Citation
GB/T 7714
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.
Files in This Item:
File Name/Size DocType Version Access License
11140.pdf(2046KB)期刊论文作者接受稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[吴群燕]'s Articles
[蓝建慧]'s Articles
[王聪芝Wu, QY]'s Articles
Baidu academic
Similar articles in Baidu academic
[吴群燕]'s Articles
[蓝建慧]'s Articles
[王聪芝Wu, QY]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[吴群燕]'s Articles
[蓝建慧]'s Articles
[王聪芝Wu, QY]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.