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| 不同铈盐体系（硝酸盐、硫酸盐、氯化盐）中CTAB与Ce3+的相互作用机理 | |
| 引用本文： | 孙德贇,胡艳宏,刘鹏,唐茂,胡泽,柳召刚,吴锦绣.不同铈盐体系（硝酸盐、硫酸盐、氯化盐）中CTAB与Ce3+的相互作用机理[J].化工进展,2022,41(6):3212-3220. |
| 作者姓名： | 孙德贇 胡艳宏 刘鹏 唐茂 胡泽 柳召刚 吴锦绣 |
| 作者单位： | 1.内蒙古科技大学材料与冶金学院，内蒙古 包头 014000;2.内蒙古自治区稀土湿法冶金与轻稀土应用重点 实验室，内蒙古 包头 014000;3.轻稀土资源绿色提取与高效利用教育部重点实验室，内蒙古 包头 014000 |
| 基金项目： | 国家自然科学基金(21666029);教育部创新团队项目(IPT1065);内蒙古自然科学基金(2016MS0223);草原英才个人培养项目 |
| 摘 要： | 采用十六烷基三甲基溴化铵（CTAB）为模板剂，利用Vienna Ab Initio模拟软件包研究了3种不同铈盐体系（硝酸盐、硫酸盐、氯化盐）中CTAB与Ce3+的相互作用以及成键稳定性。在不同铈盐体系的水环境中，CTAB中只有Br－会与Ce3+发生相互作用并形成Ce—Br键。从晶体轨道哈密顿布居（COHP）、COHP的积分（ICOHP）以及径向分布函数的角度分析了不同体系下Ce—O键、Ce—Br键的成键稳定性。结果表明，不同铈盐体系下Ce3+与H2O所形成Ce—O键的ICOHP的值差距不大，成键比较稳定，但Ce3+与CTAB中的Br－所形成Ce—Br键的稳定性具有较大差距，ICOHP的大小顺序为ICOHP硝酸体系 |
| 关 键 词： | 计算机模拟 计算化学 密度泛函理论 十六烷基三甲基溴化铵 成核 |
| 收稿时间： | 2021-07-19 |
Interaction mechanism of CTAB and Ce3+ in different cerium salt systems (nitrate,sulfate, chloride) |
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| SUN Deyun,HU Yanhong,LIU Peng,TANG Mao,HU Ze,LIU Zhaogang,WU Jinxiu.Interaction mechanism of CTAB and Ce3+ in different cerium salt systems (nitrate,sulfate, chloride)[J].Chemical Industry and Engineering Progress,2022,41(6):3212-3220. | |
| Authors: | SUN Deyun HU Yanhong LIU Peng TANG Mao HU Ze LIU Zhaogang WU Jinxiu |
| Affiliation: | 1.School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014000, Inner Mongolia, China 2.Key Laboratory of Rare Earth Hydrometallurgy and Light Rare Earth Application, Inner Mongolia Autonomous Region, Baotou 014000, Inner Mongolia, China 3.Key Laboratory of Ministry of Education for Green Extraction and Efficient Utilization of Light Rare Earth Resources, Baotou 014000, Inner Mongolia, China |
| Abstract: | Using cetyltrimethylammonium bromide (CTAB) as the template, Vienna Ab Initio simulation package was used to study the interaction of CTAB and Ce3+ in three different cerium salt systems(nitrate, sulfate, chloride) and the stability of the bond formation. In the water environment under different cerium salt systems, only Br－ in CTAB interacted with Ce3+ and formed a Ce—Br bond. From the perspectives of COHP (crystal orbital hamiltonian population), ICOHP (integral of COHP) and radial distribution function(RDF), the bonding stability of Ce—O bond and Ce—Br bond in different systems was analyzed. The results showed that the ICOHP value of the Ce—O bond formed by Ce3+ and H2O under different cerium salt systems was not much different, and the bond formation was relatively stable, while the Ce—Br bond formed by Ce3+ and Br－ in CTAB had a big gap in stability. The order of ICOHP was: ICOHPnitric acid system |
| Keywords: | computer simulation computational chemistry density functional theory cetyltrimethylammonium bromide nucleation |
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