A multi-faceted approach to modeling heterogeneous catalysts

Abstract Modeling and simulation can contribute to several aspects of heterogeneous catalyst research and development (R and D). Different modeling approaches provide benefit at different stages in the R and D cycle. The value of a multi-faceted view of heterogeneous catalyst modeling is demonstrated by examples cited from the areas of: (1) structure determination, analytical data simulation and analysis, (2) molecular interactions, physisorptive phenomena and computation of thermodynamic parameters, and (3) electronic structure, chemical reactivity and kinetics. Heterogeneous catalysts are complex and substantial new methodology developments have been needed in each of these areas. Further progress in theory, implementation and computational performance is desirable. However, the growing number of industrial applications indicates a steadily increasing acceptance of modeling and simulation as valuable contributors to practical catalyst R and D.