Recently, a major focus of catalysis research has been on preparing interfaces between dissimilar materials as a means of develop new routes for selective catalysis on surfaces. While such interfaces are often complex, coupling of experimental and computational tools can identify design strategies for improved catalyst materials. In this presentation, we will describe recent experimental work aimed at tailoring interfaces between noble metals, reducible metal oxides, and organic films for applications in selective hydrogenation reactions. Computational studies have been used to identify bifunctional mechanisms and, in many cases, reactivity descriptors that can serve as the basis for design of improved catalysts. This contribution will focus on strategies to design reactive interfaces both by treating the multiple surface functions as independent (but colocalized) entities, as well as interaction effects between two or more materials comprising an active site.

Experimental and computational design of interfaces for bifunctional hydrogenation catalysis

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