时 间：2015年12月10日 16:00
报告题目：Boosting LT-SOFCs Using Molten Carbonate: Insings into Mechanism and Kinetics from DFT Modeling
报告人：秦昌勇（Changyong Qin）
地 点：理电学院4-1206学术报告厅
摘 要：
Using static and dynamic DFT methods and a cluster model, the mechanism and kinetics of proton transfer in lithium molten carbonate (MC) were investigated. The calculated trajectory of H indicates that proton has a good mobility in MC, while both carbon and oxygen only move slightly to facilitate the proton migration. Overall, the results indicate that the combination of the static and dynamic DFT methods is of great advantages in treating such ionic liquid systems and can improve the reliability of the calculated results.
个人简介：
Dr. Qin is an assistant professor of chemistry at Benedict College, Columbia, South Carolina, USA. He got a master degree in chemical engineering from East China University of Science and Technology in 2000, and a PhD degree in Chemistry from the University of Mississippi in 2003. He received additional postdoctoral trainings at North Carolina State University and Washington State University before he joined Benedict College. His research is focused on advanced materials related to energy conversion and heterogenous catalysis, with emphasis on understanding fundamental kinetics and mechanisms using molecular modeling. He has received grants from the U.S. Department of Energy, Department of Defense and National Science Foundation, in total more than $1.5M. He is the founding faculty of the Laboratory for Advanced Materials and Clean Energy at Benedict College.
诚邀您的参加！
物理与通信电子学院、计算材料物理实验室
报告题目：Boosting LT-SOFCs Using Molten Carbonate: Insings into Mechanism and Kinetics from DFT Modeling
报告人：秦昌勇（Changyong Qin）
地 点：理电学院4-1206学术报告厅
摘 要：
Using static and dynamic DFT methods and a cluster model, the mechanism and kinetics of proton transfer in lithium molten carbonate (MC) were investigated. The calculated trajectory of H indicates that proton has a good mobility in MC, while both carbon and oxygen only move slightly to facilitate the proton migration. Overall, the results indicate that the combination of the static and dynamic DFT methods is of great advantages in treating such ionic liquid systems and can improve the reliability of the calculated results.
个人简介：
Dr. Qin is an assistant professor of chemistry at Benedict College, Columbia, South Carolina, USA. He got a master degree in chemical engineering from East China University of Science and Technology in 2000, and a PhD degree in Chemistry from the University of Mississippi in 2003. He received additional postdoctoral trainings at North Carolina State University and Washington State University before he joined Benedict College. His research is focused on advanced materials related to energy conversion and heterogenous catalysis, with emphasis on understanding fundamental kinetics and mechanisms using molecular modeling. He has received grants from the U.S. Department of Energy, Department of Defense and National Science Foundation, in total more than $1.5M. He is the founding faculty of the Laboratory for Advanced Materials and Clean Energy at Benedict College.
诚邀您的参加！
物理与通信电子学院、计算材料物理实验室