Preprint 57 Published
Preprint 57, "Emission Control: Simultaneous NO-Soot Reduction", has been published on the CoMo Group website.
The non-catalytic conversion of gaseous NO into N2 is investigated using Density Functional Theory (DFT), Transition State Theory and a kinetic Monte-Carlo simulation (kMC) at 560°C on a radical zigzag soot surface. A mechanism for the conversion of NO to N2 on a zigzag soot surface is explored. The geometries of the intermediate stable species as well as the transition states were optimized to identify the different reaction steps. The vibrational frequencies, geometry, energy, spin population and bond population were computed in these DFT calculations to evaluate the forward and backward reaction rate of each intermediate reaction applying Transition State Theory. A kinetic Monte-Carlo simulation employing the current rates and intermediate species demonstrates feasible mechanisms for the conversion ofNO to N2 on a soot surface. By combining different theoretical techniques in a multi-scale model, we are for the first time able to describe the conversion of soot in presence of NO accurately.