Catalysis Research - Interface Chemistry
MKMC
Rapid Catalyst Discovery - Industrial Catalysis
Catalysis may be understood on two levels. At the macroscopic level the chemical reaction rate depends on the temperature and gas composition. At the microscopic level, catalysis may be understood in terms of the properties of reactants and intermediates at the molecular level.
In the last 20 years much understanding has been gained through experimental techniques, computations and micro-kinetic modeling. In micro-kinetic modeling the molecular properties of reactants and chemical intermediates are used in simulations of the reaction at the macroscopic level. Among the successful micro-kinetic models to which we have made significant contributions are: ammonia synthesis, water-gas shift, methanol synthesis, formaldehyde synthesis, ethylene epoxidation, and other reactions involving organic chemistry. Although many interesting reactions remain to be studied we believe that micro-kinetic modeling is now well established as an analytical technique and that we should now turn towards using this technique for discovery of new catalysts for new reactions.
Catalyst Development
Traditionally, catalysts have been discovered, developed, and optimized through trial and error. In recent years combinatorial methods and parallel screening have been developed. This has facilitated the initial search for candidate catalysts significantly. However, the problem of optimizing the catalyst remains.
The combinatorial approach suffers from an important drawback: for the test to be affordable and rapid the screening must employ a fixed set of reaction conditions, small amounts of catalyst, and small amounts of gas. The measurement of the reaction rate must necessarily be made at small product concentrations. This leads to false candidate catalysts in the form of materials which look promising at the conditions used in the screening, but suffer from poor selectivity, product inhibition, or rapid decay at higher product concentrations. These candidates must be identified and eliminated in the optimization phase.