2012/07/02 美国西北太平洋国家实验室Donghai Mei作特邀报告

Time: July 2nd, 10:00 am
Place: A306, 1st West Bldg. Qujiang, XJTU （西安交通大学曲江校区西一楼A306会议室）
Topic: First-principles-based Kinetic Monte Carlo Simulation of Hereogeneous Catalysis
Speaker: Dr. Donghai Mei （Scientist，Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, USA）

Abstract: The need for renewable and environmentally benign energy has become a major focus of the scientific communities and energy-related industries. In this regard, heterogeneous catalysis has tremendous impact on issues ranging from creating low-carbon energy sources to obtaining a secure and sustainable energy supply in the future. Theory and computation play an important role in the development of new catalytic technologies that are economically competitive with the existing petroleum-based energy infrastructure by providing detailed molecular-level mechanistic insights, interpretations of experimental phenomena, and eventual predictions of catalytic performance of new inexpensive and effective catalysts in complex multiphase environments. In the past decade, we are aiming to develop the understanding, algorithms, and computational tools to address the complexity of industrial catalytic systems related to renewable low-carbon energy production from coal- and biomass-derived resources by state-of-the-art computational chemistry methodologies. In this talk, I would like to present several examples of computational modeling that can be used in interpreting and predicting experimentally observed performances. These multiscale computational models will greatly facilitate the translation of molecular-level knowledge to the development of novel catalysts and innovative catalytic processes. In particular, integrating advanced density functional theory results with kinetic Monte Carlo simulations will be the focus of this talk.