Byunghan Han
Yonsei University, Korea
Title: Understanding underlying chemistry for renewable energy materials and environmental remedies using first principles-based computational modelings
Biography
Biography: Byunghan Han
Abstract
First principles-based computational modelings propose key dscriptors and design concepts for discovering highly active materials in renewable energy system application. Density functional thoery calculations combined with statistical mechanical formalism identify optimum catalysts for oxygen (hydrogen) reduction (oxifation) and evolution reactions beyond concentional Pt used in fuel cell and Li-ion batteries. In this talk, it is unveiled reaction mechanism of environmentally toxic gases with water and suggest how to remove them by designing efficient filters. Organic iodine and POCl3 are introduced as the examples