Figure 3.3 Schematic of a cross-flow, solid-state, high-temperature fuel cell. (Figure courtesy of W. R. Grace & Company.)

(e.g., maximum feed conversion, maximum time on-stream, minimum coke loading). As advances are made in the theoretical prediction of transport and reaction in catalysts, one can envision the development of a hierarchy of algorithms for describing catalyst performance, starting at the molecular level and progressing upward to the level of a complete reactor.

In summary, the application of theoretical methods to describe and predict the properties of catalysts is a rapidly developing area of research that can contribute much to the scientific understanding of catalysts and the chemical reactions occurring under their influence. Critical areas for future research include the computation of accurate catalyst-substrate potential surfaces by using ab initio quantum chemical techniques, the evaluation of rate and diffusion coefficients via molecular dynamics and transition state theory, the application of Monte Carlo techniques for describing the dynamics of



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