complex reaction systems, and the investigation of stochastic methods for simulating catalyst particle and catalytic reactor performance. The successful advancement of such efforts requires adequate availability of supercomputer time and access to appropriate types of workstations. With the increasing complexity of the systems studied, it is also necessary to have capabilities for graphical representation of the results of computations.


Catalysis is a complex, interdisciplinary science. Therefore, progress toward a substantially improved vision of the chemistry and its practical application depends on parallel advances in several fields, most likely including the synthesis of new catalytic materials and recognition of the reaction path of catalytic reactions. For this reason, future research strategies should be focused on developing methods with the ability to observe the catalytic reaction steps in situ or at least the catalytic site at atomic resolution. There is also a need to link heterogeneous catalytic phenomena to the broader knowledge base in solutions and in well-defined metal complexes.

Substantial progress and scientific breakthroughs have been made in recent years in several fields including atomic resolution of metal surfaces, in situ observation of an olefin complexed to zeolite acid sites by NMR spectroscopy, and in situ characterization of several reaction intermediates by a variety of spectroscopic techniques. Theoretical modeling is ready for substantial growth as a result of progress in computer technology and theory itself. For these reasons, it is desirable to focus on areas in which the extensive scientific and technological resources of academe and industry may lead to the fastest practical results. In order of priority, these areas are

  1. in situ studies of catalytic reactions;

  2. characterization of catalytic sites (of actual catalysts) at atomic resolution (metals, oxides);

  3. synthesis of new materials that might serve as catalysts or catalyst supports; and

  4. theoretical modeling linked to experimental verification.

The development of new characterization tools, particularly in spectroscopy, has been mainly the province of academic research, and thus is expected to continue because industry is finding it increasingly difficult to justify the costs associated with technique development. To maintain the present worldwide leadership of the United States in both the science of catalysis and catalyst technology, it is essential to provide additional support for academic research focused on items 1-4 above. Furthermore, additional steps must be taken to facilitate interaction and, in fact, cooperation between industry, dealing with proprietary catalysts, and academe, developing advanced characterization tools and theory for catalysis.

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