基于密度泛函理论研究K对Li_(2)CO_(3)晶体影响规律  

The Effect of K on Li_(2)CO_(3) Crystals Based on Density Functional Theory

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作  者:刘鑫[1,2,3,4] 马艳芳 刘国建[6] 项少基[4,5] 崔振华 张志宏 LIU Xin;MA Yan-fang;LIU Guo-jian;XIANG Shao-ji;CUI Zhen-hua;ZHANG Zhi-hong(Key Laboratory of Comprehensive and Highly Efficient Utilization of Salt Lake Resources,Qinghai Institute of Salt Lakes,Chinese Academy of Sciences,Xining,810008,China;University of Chinese Academy of Sciences,Beijing,100190,China;Key Laboratory of Salt Lake Resources Chemistry of Qinghai Province,Xining,810008,China;Innovation Academy for Green Manufacture,Chinese Academy of Sciences,Beijing,100190,China;Key Laboratory of Organofluorine Chemistry,Shanghai Institute of Organic Chemistry,Chinese Academy of Sciences,Shanghai,200032,China;Qinghai Salt Lake Magnesium Co.,Ltd.,Xining,810000,China)

机构地区:[1]中国科学院青海盐湖研究所,中国科学院盐湖资源综合高效利用重点实验室,青海西宁810008 [2]中国科学院大学,北京100190 [3]青海省盐湖资源化学重点实验室,青海西宁810008 [4]中国科学院绿色制造创新中心,北京100190 [5]中国科学院上海有机化学研究所有机氟化学重点实验室,上海200032 [6]青海镁业有限公司,青海西宁810000

出  处:《盐湖研究》2022年第1期68-76,共9页Journal of Salt Lake Research

摘  要:以盐湖卤水为原料提取并制备Li_(2)CO_(3)的过程中,共存离子对其结晶过程影响较大,尤其我国西藏盐湖卤水为原料制备碳酸锂的原料中,K/Li约为0.3左右,所以研究K^(+)对Li_(2)CO_(3)晶体的影响具有重要意义。通过实验和计算模拟相结合研究不同K/Li条件下K^(+)对Li_(2)CO_(3)晶体的影响程度,建立晶体中K^(+)含量与比表面积关联式。实验结果表明,K^(+)的存在对Li_(2)CO_(3)的高品质性影响较大,且随着钾离子含量增加,晶体比表面积增大易于吸附杂质离子,表面粗糙度增强,且K^(+)存在对碳酸锂晶体的收率影响较大,而当K/Li控制在0.1以内时,K^(+)对碳酸锂晶体的影响相对较小。通过第一性原理计算,计算并分析了K掺入碳酸锂晶体中的几何结构、缺陷形成能及态密度,结果表明K原子在碳酸锂晶体中更易替代晶体中的Li原子,K原子的掺入对碳酸锂晶体的晶格参数以及电子结构性质的影响较小。对西藏盐湖高效提锂和制备高附加值碳酸锂晶体提供了理论依据。In the process of extraction and preparation of Li_(2)CO_(3) from salt lake brine,coexisting ions have a great influence on its crystallization process.Especially in the preparation of lithium carbonate from salt lake brine in Tibet,China,K/Li is about 0.3,it is important to study the effect of K^(+) on Li_(2)CO_(3) crystal.In this study,the effects of K^(+)on Li_(2)CO_(3) crystals under different K/Li conditions were studied by combining experiments and computational simulations,and establishing the correlation formula between K^(+) content in crystal and specific surface area.The experimental results show that the presence of K^(+) has a great influence on the high quality of lithium carbonate,with the increase of potassium ion content,the specific surface area of lithium carbonate crystals increases,and the surface roughness enhances;moreover,the presence of K^(+) has a great influence on the yield of lithium carbonate crystals.However,when K/Li is controlled within 0.1,the effect of K^(+) on lithium carbonate crystals is relatively small.The geometrical structure,defect formation energy and density of states in K doped lithium carbonate crystal were calculated and analyzed.The results show that K atom can easily replace Li atom in lithium carbonate crystal,and the incorporation of K atom has little effect on lattice parameters and electronic structural properties of lithium carbonate crystal.This research provides a theoretical basis for high efficiency lithium extraction from salt lake in Tibet,China,and preparation of high added value lithium carbonate crystals.

关 键 词:盐湖Li_(2)CO_(3) K 掺杂 第一性原理 缺陷形成能 

分 类 号:TQ115[化学工程—无机化工]

 

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