Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
| Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate | |
| Zhang, LJ; Su, J; Yang, ST; Guo, XJ; Jia, YP; Chen, N; Zhou, J; Zhang, S; Wang, S; Li, J; Li, JY; Wu, GZ; Wang, JQ; Wang, JQ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. | |
| 2016 | |
| 发表期刊 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| ISSN | 0888-5885 |
| 卷号 | 55期号:15页码:4224—4230 |
| 文章类型 | 期刊文献 |
| 摘要 | To shed some light on the uranium extraction mechanism of amidoximate (AO) ligands from uranyl carbonate solution, we present experimental data taken using extended X-ray absorption fine structure at the U L-3 edge and theoretical calculation results. The EXAFS data were well simulated and confessedly shows that AO ligands directly substitute the CO32- group in the equatorial plane to form a stable [UO2(CO3)(3-x)(AO)(x)]((4-x)-) complex. Density functional theory calculation indicates that although they have a slightly weaker electrostatic attraction than CO32- ligands, AO ligands display stronger binding capability to uranyl because of the remarkable orbital hybridization between U 5f/6d and (N,O)2p in the uranyl-AO complex. This finding provides strong evidence supporting the substitutional mechanism, which implies that cationic adsorbents are preferred in the further design of higher efficient adsorbents, and furthermore highlights the crucial role of the covalent effect in the extraction process. |
| 关键词 | Aqueous-solution Molecular-energies Uranium Seawater Coordination Recovery Spectroscopy Extraction Adsorbent Spectra |
| DOI | 10.1021/acs.iecr.5b03217 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000374812400016 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.sinap.ac.cn/handle/331007/25722 |
| 专题 | 中科院上海应用物理研究所2011-2018年 |
| 通讯作者 | Wu, GZ; Wang, JQ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Zhang, LJ,Su, J,Yang, ST,et al. Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2016,55(15):4224—4230. |
| APA | Zhang, LJ.,Su, J.,Yang, ST.,Guo, XJ.,Jia, YP.,...&Wang, JQ .(2016).Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,55(15),4224—4230. |
| MLA | Zhang, LJ,et al."Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 55.15(2016):4224—4230. |
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| Extended X-ray Absor（2491KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 | |
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