| 报告题目 | Multiscale Modeling of Materials for Renewable Energy Applications |
| 报告人 | Prof. Gang Lv (吕刚) |
| 报告人单位 | California State University, Northridge |
| 报告时间 | 2015-06-26 |
| 报告地点 | 合肥微尺度物质科学国家实验室（9004室） |
| 主办单位 | 合肥微尺度物质科学国家实验室、国际功能材料量子设计中心 |
| 报告介绍 | Abstract：
In this talk, I’ll give an overview of research in my group on renewable energy applications, covering three areas, from photovoltaics, to stress-controlled catalysis and plasmonics. For organic photovoltaics, we have developed first-principles based multiscale approaches to predict carrier mobility and exciton diffusion in disordered organic materials. For emerging perovskite-based photovoltaics, we have developed an efficient time-dependent density functional theory (TD-DFT) method to examine the dissociation of charge-transfer excitons at perovskite-TiO2 interface. In terms of catalysis, we utilize the recently developed multiscale QM/MM method to understand stress-controlled catalysis on core/shell nanoparticles and nanowires for oxygen reduction and CO2 photo-electro-reduction reaction, respectively. Finally, if time allows, I will touch upon our recent development of time-dependent orbital-free DFT method which allows us to study plasmonic resonances of metallic nanostructures in large length-scales that are relevant to experiments.
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