Universal transition state scaling relations for (de)hydrogenation over transition metals

S. Wang; V. Petzold; V. Tripkovic; J. Kleis; J. G. Howalt; E. Skúlason; E. M. Fernández; B. Hvolbæk; G. Jones; A. Toftelund; H. Falsig; M. Björketun; F. Studt; F. Abild-Pedersen; J. Rossmeisl; J. K. Nørskov; T. Bligaard

doi:10.1039/C1CP20547A

Universal transition state scaling relations for (de)hydrogenation over transition metals†

S. Wang,^a V. Petzold,^a V. Tripkovic,^a J. Kleis,^a J. G. Howalt,^ab E. Skúlason,^ac E. M. Fernández,^a B. Hvolbæk,^a G. Jones,^a A. Toftelund,^a H. Falsig,^a M. Björketun,^a F. Studt,^d F. Abild-Pedersen,^d J. Rossmeisl,^a J. K. Nørskov^de and T. Bligaard*^a

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^a Center for Atomic-scale Materials Design, Department of Physics, Building 307, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
E-mail: bligaard@fysik.dtu.dk
Fax: +45 4593 2399
Tel: +45 4525 3179

^b Risø National Laboratory for Sustainable Energy, Materials Research Division, Building 228, Technical University of Denmark, DK-4000 Roskilde, Denmark

^c Science Institute, VR-III, University of Iceland, IS-107 Reykjavik, Iceland

^d SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

^e Department of Chemical Engineering, Stanford University, Stanford, USA

Abstract

We analyse the transition state energies for 249 hydrogenation/dehydrogenation reactions of atoms and simple molecules over close-packed and stepped surfaces and nanoparticles of transition metals using Density Functional Theory. Linear energy scaling relations are observed for the transition state structures leading to transition state scaling relations for all the investigated reactions. With a suitable choice of reference systems the transition state scaling relations form a universality class that can be approximated with one single linear relation describing the entire range of reactions over all types of surfaces and nanoclusters.

Physical Chemistry Chemical Physics

Universal transition state scaling relations for (de)hydrogenation over transition metals†

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Universal transition state scaling relations for (de)hydrogenation over transition metals

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