Extraction Difficulty of Lithium Ions from Various Crystal Planes of Lithium Titanate
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2018年第5期
论文作者：张理元 ZHOU Jiabei HE Gang ZHOU Dali TANG Dahai WANG Fahou
文章页码：1086 - 1091
摘 要：To study the extraction difficulty of lithium ions from various crystal planes of Li2 TiO3, according to the first principle, four representative crystal surfaces of Li2TiO3（precursor）,（-133）,（-206）,（002） and（-131）, were selected to establish a model and to calculate the surface energy, bond length and population using Materials Studio 5.5（MS 5.5）. The results demonstrate that there is no direct relationship between the surface energy and the order of disappearance of the four diffraction peaks when lithium titanate is treated with hydrochloric acid, instead, the difficulty of Li+ extraction from various crystal faces corresponds to the Li-O bond strength. Lithium ion is easy to remove from（-133） and（-206） due to the relatively weak Li-O bond strength. In contrast, Li+ extraction requires a longer time for（002） and（-131）.
张理元1，ZHOU Jiabei2，HE Gang3，ZHOU Dali2，TANG Dahai2，WANG Fahou4
1. College of Chemistry and Chemical Engineering, Neijiang Normal University2. College of Materials Science and Engineering, Sichuan University3. College of Computer Science and Technology, Southwest University of Science and Technology4. Computational Physics Key Laboratory of Sichuan Province, Yibin University
摘 要：To study the extraction difficulty of lithium ions from various crystal planes of Li2 TiO3, according to the first principle, four representative crystal surfaces of Li2TiO3（precursor）,（-133）,（-206）,（002） and（-131）, were selected to establish a model and to calculate the surface energy, bond length and population using Materials Studio 5.5（MS 5.5）. The results demonstrate that there is no direct relationship between the surface energy and the order of disappearance of the four diffraction peaks when lithium titanate is treated with hydrochloric acid, instead, the difficulty of Li+ extraction from various crystal faces corresponds to the Li-O bond strength. Lithium ion is easy to remove from（-133） and（-206） due to the relatively weak Li-O bond strength. In contrast, Li+ extraction requires a longer time for（002） and（-131）.
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