| Literature DB >> 21996683 |
S Wang1, 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.
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.Year: 2011 PMID: 21996683 DOI: 10.1039/c1cp20547a
Source DB: PubMed Journal: Phys Chem Chem Phys ISSN: 1463-9076 Impact factor: 3.676