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）.
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）.
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(College of Chemistry and Chemical Engineering, Neijiang Normal University;College of Materials Science and Engineering, Sichuan University;College of Computer Science and Technology, Southwest University of Science and Technology;Computational Physics Key Laboratory of Sichuan Province, Yibin University)
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)
