期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 46, 页码 20760-20765出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp20547a
关键词
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资金
- Lundbeck Foundation
- U.S. Department of Energy
- Danish Ministry of Science, Technology, and Innovation
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.
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