Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

CATEGORY: CATALYSIS: COMPUTATIONAL DESIGN
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

Type	Journal Article
Author	Jeffrey Greeley
URL	http://dx.doi.org/10.1146/annurev-chembioeng-080615-034413
Volume	7
Issue	1
Pages	605-635
Publication	Annual Review of Chemical and Biomolecular Engineering
Date	2016
Extra	PMID: 27088666
Abstract	Scaling relationships are theoretical constructs that relate the binding energies of a wide variety of catalytic intermediates across a range of catalyst surfaces. Such relationships are ultimately derived from bond order conservation principles. Thanks to the power of computational surface science and catalysis, these concepts and their applications have begun to exert a major impact in studies of catalytic reactivity and heterogeneous catalyst design. Authors review the theory behind scaling relationships. They describe the existence of these relationships for catalytic materials ranging from pure metal to oxide surfaces, for numerous classes of molecules, and for a variety of catalytic surface structures. They describe the use of the relationships to understand and elucidate reactivity trends across wide classes of catalytic surfaces and, in some cases, to predict optimal catalysts for certain chemical reactions. Despite the power of scaling relationships, their very existence places limits on the maximum rates that may be obtained for the catalyst classes in question. Promising strategies are explored to overcome these limitations to usher in a new era of theory-driven catalyst design.