title: Using scaling relations to understand trends in the catalytic activity of transition metals.
abstract: A method is developed to estimate the potential energy diagram for a full catalytic reaction for a range of late transition metals on the basis of a calculation (or an experimental determination) for a single metal. The method, which employs scaling relations between adsorption energies, is illustrated by calculating the potential energy diagram for the methanation reaction and ammonia synthesis for 11 different metals on the basis of results calculated for Ru. It is also shown that considering the free energy diagram for the reactions, under typical industrial conditions, provides additional insight into reactivity trends.
authors.affiliation: Center for Atomic-scale Materials Design, Department of Physics, NanoDTU, Technical University of Denmark, DK-2800 Lyngby, Denmark.
authors.forename: G
authors.initials: G
authors.lastname: Jones
authors.forename: T
authors.initials: T
authors.lastname: Bligaard
authors.forename: F
authors.initials: F
authors.lastname: Abild-Pedersen
authors.forename: J K
authors.initials: JK
authors.lastname: Nørskov