DFT challenges in catalysis and electrochemistry

Date & Time
23 February 2009 (Mon), 3:30 pm - 5:00 pm
4F seminar room, MANA Bldg., Namiki Site
Prof. Nicola Marzari
Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT), USA
DFT challenges in catalysis and electrochemistry
Quantum-mechanical simulations based on density-functional theory have become an extremely powerful tool to understand, predict, and design the properties of complex materials or devices. Simulations of many catalytic and electrochemical processes provide nevertheless significant challenges that directly affect our ability to develop new materials for energy storage and conversion from first-principles.
Notwithstanding these successes, there are key qualitative failures that affect the accuracy of calculations based on local or even hybrid exchange-correlation functionals, all rooted in spurious self-interaction errors. I will discuss some of these key challenges, and our suggested solutions, with examples drawn from the study of electron-transfer processes (ferrous-ferric exchange in water) and catalytic reactions at transition-metal complexes (addition-elimination of hydrogen at an iron center).
Last, I will discuss our approach to perform quantum simulations under applied electrochemical potentials (of relevance to fuel-cell reactions) and its application to the study of electrochemical Stark tuning in adsorbates.
Dr. Yoshitaka Tateyama(館山佳尚)