In Search of the Catalyst Genome

The instructions for the catalytic properties of a material, sometimes termed the catalyst genome, ultimately lie in its electronic structure, which, in turn, is defined uniquely by the structure and composition of the material. The search for the catalyst genome is as old as heterogeneous catalysis science itself. Structure-function relationships have been studied extensively as has electronic structure calculations and spectroscopic data. The problem is that the link between (electronic) structure and catalytic function is extremely complex. I will discuss attempts to define suitable descriptors of catalytic activity and selectivity using processes of interest in energy conversion to illustrate the approach.

The instructions for the catalytic properties of a material, sometimes termed the catalyst genome, ultimately lie in its electronic structure, which, in turn, is defined uniquely by the structure and composition of the material. The search for the catalyst genome is as old as heterogeneous catalysis science itself. Structure-function relationships have been studied extensively as has electronic structure calculations and spectroscopic data. The problem is that the link between (electronic) structure and catalytic function is extremely complex. I will discuss attempts to define suitable descriptors of catalytic activity and selectivity using processes of interest in energy conversion to illustrate the approach.