Universal transition state scaling relations for (de)hydrogenation over transition metalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c1cp20547a

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...

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Main Authors: Wang, S, Petzold, V, Tripkovic, V, Kleis, J, Howalt, J. G, Skúlason, E, Fernández, E. M, Hvolbæk, B, Jones, G, Toftelund, A, Falsig, H, Björketun, M, Studt, F, Abild-Pedersen, F, Rossmeisl, J, Nørskov, J. K, Bligaard, T
Format: Article
Language:English
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Summary: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. One linear energy relation underlies all (de)hydrogenation over transition metals.
ISSN:1463-9076
1463-9084
DOI:10.1039/c1cp20547a