Catalyst by Design

Abstract

The development of new catalytic materials is still dominated by trial and error methods. Although it has been successful, the empirical development of catalytic materials is time consuming and expensive with no guarantee of success. In our laboratories, we are developing a comprehensive “catalysts by design” that involves state-of-the-art first principle density functional theory calculations, experimental design of catalyst sites, and sub-Ångström resolution imaging with an aberration-corrected electron microscope to characterize the microstructure. In this chapter, we focus on supported platinum cluster catalyst systems which are one of the most important industrial catalysts and attempt to demonstrate the feasibility of the “catalyst by design” concept.