锌离子路易斯酸熔盐体系从粗四氯化锆中除铝机制研究  

Research on Aluminum Removal Mechanism from Crude Zirconium Tetrachloride by Zinc-Ion Lewis Acid Molten Salt System

作　　者：王俊博 徐曼 吴琼[3] 周可心 杨占鑫 李青春[3] 齐国超[3] 尹桂丽[3] WANG Jun-bo;XU Man;WU Qiong;ZHOU Ke-xin;YANG Zhan-xin;LI Qing-chun;QI Guo-chao;YIN Gui-li(Baoti Huashen Titanium Industry Co.,Ltd.,Jinzhou 121001,China;Jinzhou Institute of Chlorination Metallurgy,Jinzhou 121001,China;School of Materials Science and Engineering,Liaoning University of Technology,Jinzhou 121001,China)

机构地区：[1]宝钛华神钛业有限公司,辽宁锦州121001 [2]锦州市氯化冶金研究院,辽宁锦州121001 [3]辽宁工业大学材料科学与工程学院,辽宁锦州121001

出　　处：《稀有金属与硬质合金》2024年第5期6-12,共7页Rare Metals and Cemented Carbides

基　　金：辽宁省“揭榜挂帅”科技项目(2023JH1/10400055);辽宁省自然科学基金计划项目(2024-MS-191);辽宁省教育厅基础科学研究项目(LJKMZ20220961);国家级大学生创新创业训练项目(202310154013,202410154007)。

摘　　要：为了降低传统沸腾氯化法制备的粗ZrCl_(4)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ZrCl_(4)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ZrCl_(4)中Al^(3+)的反应,通过基于密度泛函理论的CASTEP模块对Al^(3+)在复盐中的结合量和结合能进行分析,进而确立粗ZrCl_(4)除Al机制。Al^(3+)结合量的降低和结合能的升高有助于Al^(3+)从复盐中脱离,从而降低粗ZrCl_(4)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ZrCl_(4)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。In order to reduce the content of Al impurity in the crude ZrCl_(4) 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 ZrCl_(4) 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 Al^(3+)in crude ZrCl_(4),the binding amount and binding energy of Al^(3+)in composite salts were analyzed by CASTEP module based on density functional theory,and then the Al re-moval mechanism from crude ZrCl_(4) was established.The decrease of the binding amount of Al^(3+)and the increase of the binding energy contribute to the separation of Al^(3+)from the composite salts,thus reducing the Al content in the crude ZrCl_(4).It is proved that the zinc-ion Lewis acid molten salt system can effective-ly remove Al from the crude ZrCl_(4) by experiments and theoretical calculation.This study can provide a new idea and theoretical basis for the preparation of high-quality nuclear-grade zirconium.

关 键 词：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 

分 类 号：TF841.4[冶金工程—有色金属冶金]