May 11, 2011 Wednesday 15:30
Hande Toffoli, Department of Physics, Middle East Technical University
Density functional theory and fuel burning

Lean-burning is necessary for a better fuel economy in diesel engines. However, conventional catalytic converters are optimized for the fuel-rich mode. In 1991, Toyota introduced a novel system for reducing NO and NO2 (commonly refered as NOx) emission, based on a heterogeneous catalyst. Refered to as a NOx storage/reduction system, the catalyst operates in a three-step cyclic fashion, introducing a slew of parameters to optimize each step. Exploring this vast space of experimental parameters is both costly and time-consuming. Our research effort goes to assisting this effort by conducting theoretical experiments on this system.
In this talk, I will first present the theoretical method employed in our group, namely density functional theory. I will then describe the broad features of the catalyst systems in question and conclude with our recent theoretical contributions to the specific problem of novel support materials.

Biography:
Hande Toffoli got her MSc from the Physics Department at Middle East Technical University in 1999. She then moved to Cornell University to get a PhD in 2005 in Solid State Physics. Following a one-year long postdoc at SISSA, Italy, she returned to Turkey and has been leading a Computational Solid State group in the Physics Department of Middle East Technical University since 2007. Her research interests include computational catalysis and various research problems related to graphene.