Title：Understanding and Designing Materials for Energy by Computation

Speaker：De-en Jiang (Department of Chemistry, University of California, Riverside)

Time：August 14, 2019 (Wednesday) 15:00 PM

Venue：Central Campus, Tang Aoqing Building C Area 603 Lecture Hall

Abstract：

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.