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Journal article

Using scaling relations to understand trends in the catalytic activity of transition metals

By Jones, Glenn1,2; Pedersen, Thomas Bligaard1,2; Abild-Pedersen, Frank2; Nørskov, Jens Kehlet1,2

From

Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark1

Department of Physics, Technical University of Denmark2

Center for Nanoteknologi, Centers, Technical University of Denmark3

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.

Language: English
Year: 2008
Pages: 064239
ISSN: 1361648x and 09538984
Types: Journal article
DOI: 10.1088/0953-8984/20/6/064239
ORCIDs: Pedersen, Thomas Bligaard and Nørskov, Jens Kehlet

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