An important goal of fundamental research in material science and reaction engineering is to design new or improve existing materials and catalysts rationally. Most methods aimed at designing new heterogeneous catalysts have been based on experimental trail and error approaches. An overall objective of our approach is a focused application of various state-of-the-art theoretical and experimental tools aimed at advancing predictive theories of materials, particularly developing concepts that will be helpful in first principles design of catalytic materials. Among others we are interested in following topics:
- Novel catalysts for fuel cells applications
- Heterogeneous catalysis at nano-scale
- Environmentally benign catalysts
- Biological applications
- Sensors, ...
The hybrid experimental/theoretical approach will employ various experimental techniques (mainly experiments preformed under well-defined conditions), ab-initio calculations (DFT methodology), and kinetic simulations. We will use first principles calculations to interpret the results of a variety of characterization techniques, including reaction spectroscopy (TPD), vibrational spectroscopy (IR, Raman, HREELS, etc.), and electron spectroscopy (XPS, EXAFS, etc.). Utilizing these experimental and theoretical tools "in house" accomplishes three major objectives: (1) it allows for a rapid execution of a research plan, (2) the results of experiments can be understood in terms of chemical mechanism, and (3) agreement between experiment and theory validates the accuracy of the proposed chemical mechanism. Further more, the advantage of the hybrid approach is not only in comparing and contrasting experimental versus theoretical results but also in using experiments to initiate important calculations and vise versa. It is important to note that well-defined experimental studies are often restricted, due to instrumental limitations, to specific conditions, mainly low-pressure conditions. These limitations are not present in theoretical studies where a system can be examined effectively for a variety of conditions. Building reliable models based on comparisons between low-pressure experimental and low-pressure theoretical studies and extending these models into higher pressures via theoretical modeling seems to be exceptionally fruitful. For more details on the approach please refer to my publications or take a look at some recent research highlights, displayed below.
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See also some highlights from my previous work: |
Soon, look for more specific descriptions of the research projects. In the meantime, please contact me (linic@fhi-berlin.mpg.de) at any time for more information on our objectives, approaches, and projects.