title: Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces.
abstract: The activation energy to reaction is a key quantity that controls catalytic activity. Having used ab inito calculations to determine an extensive and broad ranging set of activation energies and enthalpy changes for surface-catalyzed reactions, we show that linear relationships exist between dissociation activation energies and enthalpy changes. Known in the literature as empirical Brønsted-Evans-Polanyi (BEP) relationships, we identify and discuss the physical origin of their presence in heterogeneous catalysis. The key implication is that merely from knowledge of adsorption energies the barriers to catalytic elementary reaction steps can be estimated.
authors.affiliation: Department of Chemistry, University of Cambridge, Lensfield Road, UK.
authors.forename: Angelos
authors.initials: A
authors.lastname: Michaelides
authors.forename: Z-P
authors.initials: ZP
authors.lastname: Liu
authors.forename: C J
authors.initials: CJ
authors.lastname: Zhang
authors.forename: Ali
authors.initials: A
authors.lastname: Alavi
authors.forename: David A
authors.initials: DA
authors.lastname: King
authors.forename: P
authors.initials: P
authors.lastname: Hu