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[表面科学论坛(94) ] High-throughput Computing and its Application in Multivalent Battery Cathode Materials Discovery
时间: 2017年08月30日 15:00
地点: 物理研究所M楼253会议室
报告人: Dr. Miao Liu

Lawrence Berkeley National Laboratory

报告摘要
The increasing demanding of solid-state energy storage constitutes improved technologies, such as Mg-ion batteries, to overcome safety, cost, and energy density limitations of state-of-the-art Li-ion battery technology, however, the realization of Mg-ion batteries hinges on the discovery of host materials that possess sufficiently high voltage, large energy capacity and, most importantly, adequate mobility of the Mg2+ to ensure the viable intercalation cycling. To date, there have only been a limited number of examples demonstrating the feasibility of rechargeable Mg-ion batteries, motivating the current investigation to search over more broad chemical spaces for attainable multivalent (Mg2+, Ca2+, Zn2+) intercalation cathode candidates. In this presentation, we will show our detailed work, based on the robust automated high-throughput density functional calculations and the high-quality theoretical data from Materials Project, to systematically evaluate the electrochemical performance as well as the intercalating mobility of multivalent cation over several hundreds of host compounds. We will also demonstrate three of in-house theoretical attempts that have been designed and practiced to quantitatively gauge the multivalent cation mobility. Our study suggests that the matching between the intercalant site preference to the diffusion path topology of the host structure plays a decisive role to control mobility more than any other factor. Our “in silico” design and evaluation have found several promising Mg-ion cathode materials that possess improved Mg mobility (migration activation energy lower than 600meV), and some of them have been confirmed by experimental research teams recently. The results demonstrate that the data-driven computational materials science is a realistic tool to enable the successful development and optimization of new materials for energy dense multivalent batteries.

报告人简介
Miao Liu is a postdoctoral fellow at Lawrence Berkeley National Laboratory working with Dr. Kristin Persson. He obtained his Ph.D in Materials Science and Engineering at University of Utah under the advisory of Prof. Feng Liu. He received his B.S. in Applied physics from University of Science and Technology of China. He seeks to accelerate the discovery of new energy-storage materials using high-throughput first- principles calculations. His interest also extends to low-dimensional nanostructures and emerging functional materials.

邀请人及联系人:孟  胜 研究员(电话:82649396)


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