Future Development of Catalysis Homogeneous catalysis There is a need for correlation of structure, dynamical rearrangements, transition states and

d reaction intermediates of enzyme, heterogeneous and homogeneous catalytic systems through investigations of the same reactions under similar experimental conditions.
For example, correlations exist between metalloenzyme and heterogeneous transition metal catalytic processes in the areas of alkane hydroxylation and dehydrogenation, olefin epoxidation, and nitrogen fixation, despite the fact that heterogeneous catalysts typically operate under high temperature and sometimes high pressure conditions, while enzymes catalyze similar transformations under ambient conditions. Potentially acting between these extremes are synthetic metal complexes that mimic the metalloenzyme active sites and catalyze reactions under relatively mild conditions.

New strategies of catalyst synthesis must be developed to establish molecular control over the structure, location and promoter distribution of catalysts. Molecular characterization of the working catalysts can provide the crucial experimental information on structural details and can lead to identification of elementary reaction steps.

In the case of basic chemicals the chances for new catalytic processes are small, but they are better for higher value chemicals such as fine and specialty chemicals. Pharmaceuticals and agrochemicals are two areas where homogeneous catalysts have advantages. Complex molecules can often be synthesized in singlestep onepot reactions with the aid of transition metals. This sector has many potential points of overlap with biotechnology, especially enzyme catalysis.

 Asymmetric Catalysis: Fundamental investigations of the mechanism of chirality transfer are also of interest. New chiral ligands that are suitable for catalytic processes are needed. A major disadvantage of homogeneous catalysis up to now has been that in general olefins can effectively activated but not alkanes. If it becomes possible to carry out the CH activation of alkanes in homogeneously catalyzed reactions, this would open up cheap new routes to many industrial chemicals.
Research in this direction has been carried out for many years, a major target being the exploitation of methane or lower alkanes in catalytic processes. Interesting stoichiometric and also catalytic CH activation reactions have been discovered. The key reaction is the cleavage of the C H bond with insertion of a metal center. Another desirable reaction is the direct oxidation of methane to methanol.

A further area of major future potential is CO2 chemistry. The chemical exploitation of the huge quantities of CO2 that are released into the atmosphere is of great interest.
Although many CO2 complexes of transition metals and model reactions are already known, so far none has been introduced into industry. The main reactions investigated up to now are the reaction of CO 2 with alcohols and olefins to give esters and lactones and the reduction of CO2 to CO.

Of particular interest in the long term are catalytic processes on the basis of water and air, operated with solar energy. These include the reduction of atmospheric nitrogen to ammonia or hydrazine, the activation of oxygen for use in fuel cells, and the photochemical cleavage of water to give oxygen and hydrogen. Interesting approaches involve carbonyl catalysts and clusters. Since only 12 metals have been used as homogeneous catalysts in industrial reactions up to now, a broad-based study of the less well investigated metals (e. g., the lanthanides) is called for. Changing the phase in which a homogeneous catalyst is used also has major development potential. The heterogenization of homogeneous catalysts is another area where improvements are necessary and possible.

Heterogeneous Catalysis There is a demand in modern in-situ techniques for catalyst investigation such as:
In-situ techniques for chemical analysis of catalyst surfaces with atomic resolution under actual operating conditions; there is achieved time resolution that is shorter than turnover times Techniques for rapid evaluation of both catalyst structure and adsorbate structure under reaction conditions; the dynamic rearrangement of the catalytically active surface should be correlated with catalytic performance in practice Predictive techniques for guiding and accelerating the development of catalysts for specific applications.

Two main areas of future catalyst development can be expected:

Improvement of existing processes: increasing the yield and selectivity, energy savings in the production processes Development of new processes: use of other raw materials with the aid of new catalysts.

Use of Other, Cheaper Raw Materials Efforts are being made worldwide to produce valuable chemicals from lower alkanes such as methane, ethane, propane, and butane instead of the olefins that are currently used. Natural gas, the main component of which is methane, is of particular interest as a raw material. The activation of higher alkanes is also being intensively investigated. An example is the oxidative dehydrogenation of ethane, propane, and isobutane to the corresponding alkenes and oligomeric products. A major challenge for catalyst research is the oxidative coupling of methanol to produce ethylene glycol. Catalytic oxidations of hydrocarbons have relatively low selectivities. Reactions with interesting perspectives are the direct oxidation of propylene to propylene oxide, of benzene to phenol, and of propane to isopropanol and acetone.

 Another challenge for the future is the exploitation of new raw materials and energy sources. Other examples for a better utilization of alternative and renewable feedstocks are: Development of catalysts for depolymerizing mixed polymers Development of catalysts for the selective synthesis of chemicals from CO and CO2 Development of catalysts for the conversion of cellulose and carbohydrates to chemicals Improve existing processes by reducing the levels of CO2 produced as a byproduct

Better strategies for catalysts development There is great need for research on the behavior of catalyst surfaces that consist of several components. The fundamental knowledge required, for example, to improve the selectivity of catalysts is also lacking. Studies of reaction intermediates and transition states that are carried out at low pressures using model systems should be correlated with studies of reaction intermediates during catalytic reactions. Interesting areas for investigations are the catalytic conversion of chiral molecules and high temperature, short residence time processes involving free radicals that include pyrolysis and catalytic combustion.

 New strategies of catalyst synthesis must be developed to establish molecular control over the structure, location and promoter distribution of catalysts to achieve high selectivity. A key current limitation in the discovery of new zeolites is the lack of fundamental understanding of the zeolite nucleation and crystallization process. Therefore, correlations between structuredirecting templates and the resulting zeolite material have to be achieved.

The principle technologies recommended for catalyst research and development are: New catalyst design: Combined experimental mechanistic understanding, and improved computational modeling of catalytic processes. Computer aided, nanostructural fabrication of active sites producing economically viable catalyst structures High-throughput synthesis and testing of catalysts: Identification of high-throughput methods for synthesizing catalysts Development of high-throughput analytical techniques for evaluating catalyst performance Development of reaction protocols for rapid screening of large numbers of catalyst simultaneously at elevated pressure The zeolites have major potential, and it is expected that especially the pentasils and the metal-doped zeolites will achieve wider application in organic syntheses. Another promising class of compounds are the heteropolyacids. Depending on the reaction conditions, they can act according to three basic mechanisms: as normal surface catalysts, with involvement of the entire volume, or as pseudo-liquid phase catalysts. Other catalysts for acid/base reactions will also increase in importance.