Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design.

By Jeff Greeley. Annual Review of Chemical and Biomolecular Engineering, 2016

342 citations recorded by the source corpus.

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 that were first introduced several decades ago. Through the growing power of computational surface science and catalysis, these concepts and their applications have recently begun to have a major impact in studies of catalytic reactivity and heterogeneous catalyst design. In this review, the detailed theory behind scaling relationships is discussed, and 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 is described. 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, is explored. Finally, the observation that, in spite of the tremendous power of scaling relationships, their very existence places limits on the maximum rates that may be obtained for the catalyst classes in question is discussed, and promising strategies are explored to overcome these limitations to usher in a new era of theory-driven catalyst design.

Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/32577e4931c68566417ef256a1f3d02dc49f6910

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In Materials Chemistry

In Renewable Energy, Sustainability and the Environment

Citations in the corpus

Machine learning for heterogeneous catalyst design and discovery (2018, methodology): “Neural networks (NNs) and linear scaling relations 44 (relating adsorption energies of similar species) were used to screen > 1000 bimetallic alloys as methanol electrooxidation catalysts for direct methanol fuel cells.”
Electrocatalytic carbon dioxide reduction: from fundamental principles to catalyst design (2020, background): “On the contrary, improving the selectivity of CO2RR for value-added products is far more challenging because the binding energies of different intermediates scale with each other due to their similarities in terms of surface chemistry [34].”