Kinetics of heterogeneous catalytic reactions

A wide variety of techniques are usually employed in investigations of heterogeneous catalysis. These investigations typically involve one or more of the following experimental approaches: (i) synthesis and testing of catalytic materials, (ii) characterization of bulk and surface properties, (iii) evaluation of surface adsorptive properties and chemical reactivity, and (iv) assessment of catalyst performance. The recent advances in quantum chemical techniques, combined with improved computer performance, make it possible to conduct quantum chemical calculations to represent more realistic models of active sites and more complex reaction schemes. Since these experimental and theoretical investigations are conducted under different conditions and on a variety of related materials, it is useful to conduct analyses of appropriate reaction schemes to consolidate the results. An important consequence of conducting reaction kinetics analysis in conjunction with results from quantum chemical calculations and experimental studies is that quantitative knowledge about the catalytic process is built at the molecular level into the kinetic model. This process of extracting fundamental knowledge provides a molecular-level basis for comparisons between catalyst systems and provides unifying principles for the design of new catalyst systems. This review provides an introduction to methods for analyses of reaction schemes that describes the results from both experimental and theoretical investigations. Several case studies are provided to illustrate different analysis methods.

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