报告题目(中文)：清洁能源材料的计算辅助设计
报告题目(英文)：Computer-Aided Materials Design for Clean Energy
报告人姓名：孙成华 博士
报告人单位：蒙纳什大学 Monash University
报告时间：2014-10-20 08:30
报告地点：延长校区日新楼410室
主办：材料学院
报告人简介(中文)：孙成华博士于2007年在中科院金属所获得博士学位后去昆士兰大学进行博士后研究工作，2012年获得昆士兰大学的杰出研究奖和昆士兰州政府的未来智慧学者奖，2013年起进入蒙纳什大学任讲师。孙博士的研究兴趣为计算化学，特别是能源转化和储存过程的催化剂设计等。已发表论文90多篇，论文被引用次数达4300次，他的H因子为25。2008年，孙博士以共同第一作者发表在nature杂志上的论文引起研究者的广泛关注，已被引近1400次。
报告内容简介：Due to the development of high performance clusters (HPC), computational modelling and calculations become more and more powerful in materials design and development. In this talk, several examples will be presented to demonstrate the power of computer-aided materials design (CAMD), particularly focusing on the design of new photocatalysts for water-splitting, which is a promising approach to harvest solar energy and produce hydrogen fuel. Specifically, I will introduce the searching of minority surfaces of TiO2 for CO2 conversion and the design of TiO2/Metal/Graphene multijunctions. Through the calculations of electronic structures of semiconductors, promising photocatalysts can be identified from high throughput screening with the aid of computational calculations. Further, through calculating the free energy changes associated with the elementary reactions, rate-determined steps will be identified during water splitting as a guideline for systematic design of novel catalysts. Using the examples from our practice, this talk will demonstrate the capacity of CAMD strategy for the design of high performance catalysts. Time-dependent first principle calculations will be employed to understand the behavior of ultrafast processes involved in photocatalysis.
