(4j) Directed Catalytic Materials Design through a Combined Theoretical and Experimental Approach

The bulk of chemical reactions that concern society today center about the production and consumption of energy or the synthesis of consumer product precursor chemicals. The production/operation of many of these chemical reactions would simply not be energetically possible or economically viable unless facilitated or accelerated by a catalytic material. The aim of my previous and future research projects is to couple newly available state-of-the-art theoretical calculations with tried-and-trued experimental techniques to further the fundamental understanding of catalytic materials, and develop new low temperature energy and atom efficient materials. Three examples of how this technique has been fruitful in producing novel catalytic materials will be touched upon:

i) The Unprecedented Room Temperature Catalytic Activity of the Most Noble Metal of the Periodic Table, Gold: Through well-defined theoretical and experimental studies we were able to isolate the elusive highly active catalytic Au sites on the Au/TiO2 catalyst surface, address the fundamental question whether cationic Au could be catalytically active, and rationally design catalysts with superior catalytic activity at room temperature and temporal stability.

ii) Developing Catalytic Materials that Exhibit Exceptional Catalytic Selectivity Through Theory-driven Experimental Oxide Nano-particle Design: The selectivity of a complex organic synthesis, catalyzed by oxide nano-particles, was rationally tuned using molecular insights obtained from quantum chemical calculation. Additionally, light was shed upon the role of oxide surface oxygen vacancies, a popular fundamental question that is still being researched.

iii) Mechanistic Understanding of Heterogeneously Catalyzed Carbon-Carbon Bond Formation in Fine Chemical Synthesis: Fundamental insight into the connection between homogenous and heterogeneous catalytic C-C bond formation enabled the rational design of a highly active and selective heterogeneous catalyst.