Extraction Difficulty of Lithium Ions from Various Crystal Planes of Lithium Titanate

作     者：ZHANG IAyuan ZHOU Jiabei HE Gang ZHOU Dali TANG Dahai WANG Fahou 张理元;ZHOU Jiabei;HE Gang;ZHOU Dali;TANG Dahai;WANG Fahou

作者机构：College of Chemistry and Chemical EngineeringNeijiang Normal UniversityNeijiang 641000China College of Materials Science and EngineeringSichuan UniversityChengdu 610064China College of Computer Science and TechnologySouthwest University of Science and TechnologyMianyang 621010China Computational Physics Key Laboratory of Sichuan ProvinceYibin UniversityYibin 644000China 

出 版 物：《Journal of Wuhan University of Technology(Materials Science)》 (武汉理工大学学报（材料科学英文版）)

年 卷 期：2018年第33卷第5期

页      面：1086-1091页

核心收录：

学科分类：080603[工学-有色金属冶金] 08[工学] 0806[工学-冶金工程] 

基　　金：Funded partly by the Key Project of Natural Science of Sichuan Provincial Education Department(No.16ZA0309) the Doctoral Research Start-up Funding(No.15B16) 

主　　题：lithium titanate crystal face surface energy bond length bond population 

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）.