A webinar on DFT & kinetic modeling of the methanol to olefins process with Felix Studt from Institute of Catalysis Research and Technology.
The methanol-to-olefins (MTO) process over the acidic zeolite H-SSZ-13 is investigated using periodic density functional theory (DFT) calculations corrected by higher level calculations (e.g. DLPNO-CCSD(T)), which are found to be crucial for sufficient accuracy. Using these data, a kinetic model of the autocatalytic carbon pool mechanism is employed to investigate the mechanistic details of the initiation kinetics through a batch reactor model. Further work explores the autocatalytic cycles via either olefins or aromatics and sheds light on the differences between Lewis and Brønsted acid sites. Given that the process is performed at high temperatures and involves long chain hydrocarbon intermediates, an accurate description of entropy is also highly desirable. A new method to calculate anharmonic corrects to the true entropy is introduced.
Prof. Dr. Felix Studt is Professor at the Institute for Chemical Technology and Polymer Chemistry (ITCP) and the Institute of Catalysis Research and Technology (IKFT) at the Karlsruhe Institute of Technology (KIT)