报告题目：DFT simulation and its application in energy storage materials

报告人：德克萨斯大学奥斯汀分校 钱玉敏 博士

报告时间：2018年6月6日（周三）上午10点

报告地点：子良楼A220会议室

邀请人：新能源材料与技术研究所  夏阳、张俊

报告人简介：

钱玉敏博士2005年于华中科学技术大学获理学学士学位，2011年于中国科学院物理研究所获得博士学位，2011-2015年在日本国立产业技术综合研究所（AIST）从事燃料电池催化剂设计，储能材料设计工作。从2017年至今在德克萨斯大学奥斯汀分校余桂华课题组从事储能材料研究工作。已发表影响因子超过10的论文10多篇，其中包括 JACS, Angew. Chem., PRL, Adv. Mater., Adv. Energy Mater, Energy Environ. Sci., Energy storage material等, PCT专利一项。

报告内容简述：

Density functional theory (DFT) based first principle method has revolutionized the material science development of the last several decades. It is becoming a necessary complementary to the time-labor-money consuming, inefficient experiment and provide effective ways to tackle the numerous possible chemistries, which is impossible for the experimental. What is more it can even give useful information that are out of control by experiment in some extreme and precise controlling environment, such as, high temperature, high pressure, and very slow and very quick process. First principles modeling refers to the use of quantum mechanics to determine the structure or property of materials. These methods rely only on the basic laws of physics such as quantum mechanics and statistical mechanics, hence they do not require any experimental input beyond the nature of the constituent elements. It can get information about the energy, structure and the molecular properties of material on the electron/atomic scale at lower costs which fundamentally determine of the material properties, and it also can give an atomic point of view about the dynamics and mechanism of various physical and chemical processes. In this presentation, I will give general introduction for its usage in electron energy storage material.