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.

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.