| 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.基于密度泛函理论研究K对Li2CO3晶体影响规律[J].盐湖研究,2021,29(1). |
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| 作者姓名： | 刘鑫 马艳芳 刘国建 项少基 崔振华 |
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| 作者单位： | 中国科学院青海盐湖研究所,中国科学院青海盐湖研究所,青海镁业有限公司,中国科学院中国科学院上海有机化学研究所有机氟化学重点实验室,中国科学院中国科学院上海有机化学研究所有机氟化学重点实验室 |
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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。本研究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，且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。本文对西藏盐湖高效提锂和制备高附加值碳酸锂晶体提供理论依据。
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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 was studied based on density functional theory |
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| Liu Xin,Ma Yanfang,Liu Guojian,Xiang Shaoji and Cui Zhenhua.The effect of K on Li2CO3 crystals was studied based on density functional theory[J].Journal of Salt Lake Research,2021,29(1). |
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| Authors: | Liu Xin Ma Yanfang Liu Guojian Xiang Shaoji and Cui Zhenhua |
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| Institution: | Qinghai Institute of Salt Lakes, Chinese Academy of Sciences,Qinghai Institute of Salt Lakes, Chinese Academy of Sciences,Qinghai Salt Lake Magnesium Co., Ltd,Key Laboratory of Organofluorine Chemistry, Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences,Key Laboratory of Organofluorine Chemistry, Shanghai Institute of Organic Chemistry, University of Chinese Academy of Sciences, Chinese Academy of Sciences |
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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, 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, 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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