首页|锌离子路易斯酸熔盐体系从粗四氯化锆中除铝机制研究

锌离子路易斯酸熔盐体系从粗四氯化锆中除铝机制研究

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为了降低传统沸腾氯化法制备的粗ZrCl4 中Al杂质含量,达到高品质锆前驱体的精度要求,开发了适合粗ZrCl4 高效除Al的锌离子路易斯酸熔盐体系,使其中的杂质Al含量由0.16%降低至0.001%.同时,根据路易斯酸熔盐体系与粗ZrCl4 中Al3+的反应,通过基于密度泛函理论的CASTEP模块对Al3+在复盐中的结合量和结合能进行分析,进而确立粗ZrCl4 除Al机制.Al3+结合量的降低和结合能的升高有助于Al3+从复盐中脱离,从而降低粗ZrCl4 中Al含量.通过实验与理论计算验证了锌离子路易斯酸熔盐体系能够从粗ZrCl4 中有效除Al.本研究可为制备高品质核级锆提供新思路和理论基础.
Research on Aluminum Removal Mechanism from Crude Zirconium Tetrachloride by Zinc-Ion Lewis Acid Molten Salt System
In order to reduce the content of Al impurity in the crude ZrCl4 prepared by traditional boiling chlorination process and meet the accuracy requirement of high-quality zirconium precursor,the zinc-ion Lewis acid molten salt system suitable for high efficiency removal of Al from crude ZrCl4 was developed.As a result,the content of Al impurity is reduced from 0.16%to 0.001%.According to the reaction of Lewis acid molten salt system with Al3+in crude ZrCl4,the binding amount and binding energy of Al3+in composite salts were analyzed by CASTEP module based on density functional theory,and then the Al re-moval mechanism from crude ZrCl4 was established.The decrease of the binding amount of Al3+and the increase of the binding energy contribute to the separation of Al3+from the composite salts,thus reducing the Al content in the crude ZrCl4.It is proved that the zinc-ion Lewis acid molten salt system can effective-ly remove Al from the crude ZrCl4 by experiments and theoretical calculation.This study can provide a new idea and theoretical basis for the preparation of high-quality nuclear-grade zirconium.

Lewis acid molten saltzinc ioncrude zirconium tetrachloridepurificationaluminum removalbinding energypurification mechanism

王俊博、徐曼、吴琼、周可心、杨占鑫、李青春、齐国超、尹桂丽

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宝钛华神钛业有限公司,辽宁 锦州 121001

锦州市氯化冶金研究院,辽宁 锦州 121001

辽宁工业大学 材料科学与工程学院,辽宁 锦州 121001

路易斯酸熔盐 锌离子 粗四氯化锆 提纯 除铝 结合能 纯化机制

辽宁省"揭榜挂帅"科技项目辽宁省自然科学基金计划项目辽宁省教育厅基础科学研究项目国家级大学生创新创业训练项目国家级大学生创新创业训练项目

2023JH1/104000552024-MS-191LJKMZ20220961202310154013202410154007

2024

10.19990/j.issn.1004-0536.2024.05.006.07

稀有金属与硬质合金
中国有色金属学会，长沙有色冶金设计研究院有限公司

稀有金属与硬质合金

北大核心
影响因子：0.32
ISSN：1004-0536
年,卷(期)：2024.52(5)