(7eb) A Holisitic Design Approach for Zeolite Catalysts

With the steady increase in computational power, the targeted, computational design of materials for specific applications becomes ever more important. In some cases the performance of materials can be linked to one specific parameter, but how would a similar approach look like for materials as complex as zeolites? Or even more importantly: How is the actual performance of a zeolite linked to the synthesis process, the nature of the active sites, the preparation of the material and the operating conditions?

The first step in the design of zeolite catalysts is to understand the synthesis process and its impact on the distribution of the anchoring points for possible active centers in dependence on the synthesis conditions (i.e. the present template and slurry composition). In a subsequent step it is then possible to use thermodynamic modeling to predict the condition dependent distribution (type of active site, temperature, gases and their relative pressures) of active centers in the material. Finally the macroscopic activity of the catalyst can be predicted by identifying the contribution of each active site and the application of microkinetic modeling. Clearly the variations of each single parameter will lead to significant differences in the performance of the material and therefore a holistic design approach, taking into account the synthesis, distribution of active centers and the contribution of each one of them, is necessary for accurate predictions.

In my future research, I will develop and apply a holistic design approach for zeolite catalysts. This includes to use electronic structure calculations based multi-scale modeling of the synthesis process, the subsequent prediction of the distribution of active sites and the prediction of the contribution of each site to the reactivity.

Teaching Interests:

Besides my achievements in science, I have always had a passion for learning and teaching, which has been reflected in mentoring graduate and undergraduate students as well as teaching selected classes during my current post-doc. In my time as a faculty member I plan to develop a course describing how state of the art electronic structure methods can be applied to gain insights into heterogeneous catalysis, either by understanding reaction pathways or by predicting observed spectra. It will provide the necessary theoretical background as well as practical examples and hands-on experience for the students. Among the undergraduate core classes I am ready to teach thermodynamics and, depending on the departmental needs, am looking forward to develop classes close to my core competencies in fundamental physics, quantum mechanics, catalysis or materials science.