ABSTRACT: Diminishing resources are creating a global paradigm change towards more efficient, sustainable and cleaner use of energy. The conversion of chemical energy in heterogeneous catalysis is at the centre of this rapidly growing field of energy science. Since our understanding of the elementary processes constituting the reaction steps is still in its infancy, macro-scale concepts are likely to be challenged by emerging insights on the atomic scale.
While experiments in the lab provide the ultimate test, they can be very time consuming, expensive and limited to a narrow range of operational conditions. These experiments can be guided by results from theoretical models and associated numerical experiments (simulations). However, modelling heterogeneous catalysis is a complex multi-scale problem: An accurate description of elementary processes demands an appropriate description of the (quantum mechanical) electronic structure for well defined atomic arrangements. These can nowadays be obtained from “first principles” usually by applying density-functional theory (DFT). Substituting established “micro-kinetic” approaches, kinetic Monte Carlo (kMC) models then allow to incorporate these atomistic insights into the description of complicated reaction networks and their intricate dependencies. This bridging of several order of magnitude in length and times scales then yields “bottom-up” predictions of the catalytic performance of a “real” catalyst.
On the way towards such a first-principles based chemical reaction engineering, I am going to present my work comprised out of both experiments and simulations for hydrogen storage on organic heterocyclics [1,2] as well as the Deacon process [3,4].
[1] F. Sotoodeh, K. Smith, J. Phys. Chem. C 2013, 117, 194-204.
[2] F. Sotoodeh, K. Smith, J. Catal. 2011, 279, 36-47.
[3] H, Pan, R. Minet, S. Benson, T. Tsotsis, Ind. Eng. Chem. Res. 1994, 33, 2996-3003.
[4] N. Lopez,. J. Gomez-Segura, R. Marin, J. Perez-Ramirez, J. Catal. 2008, 255, 29-39.
Biosketch: Farnaz Sotoodeh received her MSc from Iran University of Science and Technology in Tehran. She obtained her PhD degree in Chemical Engineering at the University of British Columbia, in the group of Professor Kevin J. Smith. The subject of her thesis was to describe a heterogeneous catalytic system for fast and efficient release of hydrogen from organic liquids for hydrogen-fuel utilizing systems. Her research will contribute to the use of hydrogen as an alternative fuel for vehicular applications and to the development of the hydrogen economy. Following a “Young Science Award” in 2012 at the 15th International Congress on Catalysis in Munich, Germany, she received a prestigious postdoctoral fellowship awarded by the Alexander von Humboldt Foundation. Farnaz is currently a researcher in theoretical chemistry department at Technical University of Munich. There she works on first-principles based chemical reaction engineering.