期刊论文

Xia, LS;Shi, WQ

中文

化学学报

0567-7351

2022

80

6

708-713

10.6023/A22010054

* E-mail: xls1966@hotmail.com; shiwq@ihep.ac.cn Received January 28, 2022; published March 29, 2022. Supporting information for this article is available free of charge via the Internet at http://sioc-journal.cn. Project supported by the National Science Fund for Distinguished Young Scholars (No. 21925603) and the National Natural Science Foundation of China (No. U2067212). 项目受国家***科学基金(No. 21925603)和国家自然科学基金(No. U2067212)资助.

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深入了解各种功能基团与铀酰离子的络合行为有助于设计和开发高效海水提铀吸附剂.本工作通过密度泛函理论(DFT)方法系统地研究了两种典型铀酰络合配体吡啶-2,6-二羧酸(H_2DPA)和戊二酰偕亚胺二肟(H_2A)与铀酰离子及碳酸根离子形成的配合物的结构、成键性质以及热力学稳定性.研究结果表明,所有配合物中,配体与铀酰离子之间具有不同强度的共价相互作用.由于H_2A配位时发生了质子重排,而且配体的解离能较高,使其更难与[UO_2(CO_3)_3]~(4-)发生取代反应,因此H_2DPA配体是海水提铀中一种潜在的有效配体.本工作的相关研究结果为海水提铀中高效吸附基团的设计和开发提供了理论线索.

Uranium is the main raw material for nuclear reactor fuel. However, uranium resources on land are limited. According to the statistic, the total amount of proven about uranium ore in the world is about 7.64×106 t. The uranium reserves in seawater are about 4.5×109 t, which is abundant in seawater. It is expected to alleviate the shortage of uranium resources on land by extraction of uranium from seawater. An in-depth understanding of the complexation behavior of various functional groups with uranyl ions is helpful for the design and developm...