| 基于密度泛函理论研究K对Li2CO3晶体影响规律 |
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| 引用本文： | 刘鑫,马艳芳,刘国建,项少基,崔振华,张志宏.基于密度泛函理论研究K对Li2CO3晶体影响规律[J].盐湖研究,2022,30(1):68-76. |
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| 作者姓名： | 刘鑫 马艳芳 刘国建 项少基 崔振华 张志宏 |
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| 作者单位： | 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;中国科学院大学,北京 100190;青海省盐湖资源化学重点实验室,青海 西宁 810008;中国科学院绿色制造创新中心,北京 100190;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;青海省盐湖资源化学重点实验室,青海 西宁 810008;中国科学院绿色制造创新中心,北京 100190;青海镁业有限公司,青海 西宁 810000;中国科学院绿色制造创新中心,北京 100190;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 |
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| 摘 要： | 以盐湖卤水为原料提取并制备Li2CO3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Li2CO3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Li2CO3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Li2CO3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。
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| 关 键 词： | 盐湖Li2CO3 K 掺杂 第一性原理 缺陷形成能 |
| 收稿时间： | 2021/7/13 0:00:00 |
| 修稿时间： | 2021/8/18 0:00:00 |
The Effect of K on Li2CO3 Crystals Based on Density Functional Theory |
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| LIU Xin,MA Yan-fang,LIU Guo-jian,XIANG Shao-ji,CUI Zhen-hu,ZHANG Zhi-hong.The Effect of K on Li2CO3 Crystals Based on Density Functional Theory[J].Journal of Salt Lake Research,2022,30(1):68-76. |
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| Authors: | LIU Xin MA Yan-fang LIU Guo-jian XIANG Shao-ji CUI Zhen-hu ZHANG Zhi-hong |
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| Institution: | (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) |
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| Abstract: | In the process of extraction and preparation of Li2CO3 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 Li2CO3 crystal.In this study,the effects of K+on Li2CO3 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. |
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| Keywords: | Salt lake Li2CO3 K Doping First-principles Defect formation energy |
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