| Autor: |
Wang S; Center for Atomic-scale Materials Design, Department of Physics, Building 307, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark., Petzold V, Tripkovic V, Kleis J, Howalt JG, Skúlason E, Fernández EM, Hvolbæk B, Jones G, Toftelund A, Falsig H, Björketun M, Studt F, Abild-Pedersen F, Rossmeisl J, Nørskov JK, Bligaard T |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2011 Dec 14; Vol. 13 (46), pp. 20760-5. Date of Electronic Publication: 2011 Oct 14. |
| DOI: |
10.1039/c1cp20547a |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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