报告题目：Understanding and Designing Materials for Energy by Computation

报 告 人：De-en Jiang (Department of Chemistry, University of California, Riverside)

报告时间：2019年8月14日（星期三）下午15：00

报告地点：前卫南区唐敖庆楼C区603报告厅

报告摘要：

Function is key to development of new materials and chemistry for energy applications. To design a material for a specific function, one needs to account for interaction, energetics, and dynamics to simulate the process. Modern computational software and hardware now allow us to design materials, predict structures, and simulate function for some well-defined systems, indicating the great potential of materials design for complex systems in the near future for a sustainable society. In this talk, I will discuss our recent efforts in: (i) understanding nanocatalysts for water splitting, CO2 reduction, and alkane conversion; (ii) designing and simulating ultrathin membranes for energy-efficient separations; (iii) controlling surfaces and interfaces for energy storage. In each of the studies, one will see a close interplay between computation and experiment, demonstrating that computation is now a valuable tool to drive advances in materials research.

举办单位：bv伟德国际体育

　　　　　计算物理方法与软件创新中心

　　　　　超硬材料国家重点实验室

　　　　　吉林省物理学会