报告题目Title：超价态电池的新型阴极材料研究
报 告 人Speaker：Maxim Arsent'ev (俄罗斯科学院硅酸盐化学所)
报告时间Time：2018.1.4. 9:00
报告地点Venue：E106 Meeting Room 会议室，太阳集团tyc539量子与分子结构国际中心、太阳集团tyc539物理系 SHU ICQMS
摘要：
We are studying electrochemical properties of new perspective cathode materials for super-valent lithium batteries. In this work, we collaborate with Dr. Mahmoud Hammouri in the Chemistry and Biochemistry Department of the California Polytechnic State University, USA, Dr. Alexander Missyul at CELLS ALBA, Spain. Our joint research is studying electrochemical properties of Mg in layered intercalation compound from first-principles using TiS3 as a model system. A very low migration barrier of 0.292–0.698 eV (depending on the Mg content) in the [010] direction was found, which is much lower than the value of analogues, such as layered and spinel TiS2. Another our paper is devoted to Mg substituted Li2Mn1-xMgxSiO4 (x=0.25-0.50) cathode. Using the tools enumeratestructuretransformation and OrderDisorderedStructureTransformation of the pymatgen software package, we studied these materials as structures possessing partial occupation of positions. The pymatgen tools also allow estimating the stability value of a hypothetical material in a multicomponent phase diagram, allowing an experimental search for new materials. This feature is implemented in the module called pymatgen.phasediagram.analyzer, it was used in our papers and will be used in the future projects.
