Location：Conference Hall of SKLC
Time：2015.06.02（Tuesday）02:30 p.m.
Lecturer：Michel Dupuis
University at Buffalo, SUNY Buffalo NY
Abstract：
Modern multi-scale computation and simulation capabilities allow us to address successfully many of the complex chemistry and physics fundamentals of sun-to-fuel and electricity-to-fuel energy conversions. In this presentation we will highlight some of our work relevant to these new energy technologies and highlight successes and areas of challenging new research.
Due to their flexibility in synthesis, low cost, and high chemical stability, nanostructured transition metal oxide semiconductors are viewed as essential materials for future generation solar cells, batteries, and photo-electro-chemical energy conversion. A critical property in these applications is efficient generation and transport of electron/hole (e?/h+) carriers within the material and across interfaces as well as their reactivity at interfaces. Our research is focused on the characterization of the structure, dynamics, and reactivity of charge carriers in the solid state and at solid/solid and solid/electrolyte interfaces using computation and simulation. The fundamental knowledge emerging from this research will lead to better understanding of carrier processes (generation, separation, recombination, trapping) and transport. While a lot of efforts have been put into describing these processes with band theory and other theoretical approaches, we aim to unveil chemically intuitive descriptors as well increase insight into these complex phenomena.
We will review our successful Marcus / Holstein methodology to characterize e-/h+ mobility and surface chemistry of oxygenated species in oxides. We have plans to extend the method to describing e-/h+ separation/recombination. We will also discuss future directions, including the modeling of polycrystalline and other complex systems at the mesoscale.
Introduction：
Prof. Michel Dupuis’ research interests are in the area of computation for chemistry and materials relevant to new energy technologies, in particular the use of multi-scale, multi-physics, and high-performance computing approaches, to gain fundamental understanding that leads to predictive design. Recent fields of application involve energy conversion (catalysis, photocatalysis, photovoltaics) and energy storage (fuel cells, batteries). His expertise includes studies of electronic structure, spectroscopy, chemical reactions, electron transfer, and ion and molecule transport. His research deals with molecules, clusters, and complex systems in the gas phase, in the condensed phase, and in the solid state. He has been a PI or co-PI on a number of DOE-funded projects in chemical physics, catalysis, and materials. He was elected a Member of the International Academy of Quantum Molecular Sciences in 2005, a Fellow of the American Physical Society in 2007, and a Fellow of the American Association for the Advancement of Sciences in 2008 for his contributions to the advancement of the quantum molecular sciences, including the development of high performance computer codes for electronic structure calculations (HONDO, GAMESS, and NWCHEM). He has ~ 205 publications, ~ 20800 citations, an H-index ~ 52, and ~ 150 invited talks.
Contacts：Group 505 Jia Mao（9307）