title: Analyzing the Case for Bifunctional Catalysis.
abstract: Bifunctional coupling of two different catalytic site types has often been invoked to explain experimentally observed enhanced catalytic activities. We scrutinize such claims with generic scaling-relation-based microkinetic models that allow exploration of the theoretical limits for such a bifunctional gain for several model reactions. For sites at transition-metal surfaces, the universality of the scaling relations between adsorption energies largely prevents any improvements through bifunctionality. Only the consideration of systems that involve the combination of different materials, such as metal particles on oxide supports, offers hope for significant bifunctional gains.
authors.affiliation: Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, 85747, Garching, Deutschland.
authors.forename: Mie
authors.identifier: http://orcid.org/0000-0002-9943-1534
authors.initials: M
authors.lastname: Andersen
authors.affiliation: SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA, 94305, USA.|SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Medford
authors.affiliation: SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA, 94305, USA.|SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA.
authors.forename: Jens K
authors.initials: JK
authors.lastname: Nørskov
authors.affiliation: Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, 85747, Garching, Deutschland. karsten.reuter@ch.tum.de.|SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA, 94305, USA. karsten.reuter@ch.tum.de.|SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA. karsten.reuter@ch.tum.de.
authors.forename: Karsten
authors.identifier: http://orcid.org/0000-0001-8473-8659
authors.initials: K
authors.lastname: Reuter
keywords: bifunctional catalysis; computational chemistry; diffusion; reaction mechanisms; transition metals