Opportunities for catalyst discovery and development: Integrating surface science and theory with high throughput methods

The discovery of new or improved catalysts is often an arduous task. In several instances, empirical studies and single reactor experiments have given way to design of experiments methods and high throughput experimentation (HTE) to speed up the process. However, even with increased throughput, only small subsets of the large multivariate parameter spaces often associated with catalyst and process characteristics can be sampled. An approach termed rational design gives the opportunity to target regions of the parameter space by combining the knowledge gained from surface science experiments and modeling to efficiently guide HTE. The prediction and validation of bimetallic catalysts for ethylene epoxidation illustrates this approach. Conversely, HTE can also be used to lead the discovery cycle in reverse, identifying surface science and modeling opportunities for further development. As an example of this cycle, the use of HTE to identify model catalyst designs for the study of promoted NSR catalysts is considered.