期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3602323
关键词
bonds (chemical); chemisorption; density functional theory; dissociation; intramolecular mechanics; lanthanum compounds; reaction kinetics
资金
- (U.S.) Department of Energy (DOE), Office of Basic Energy Sciences
- Danish Ministry of Science, Technology and Innovation
- Lundbeck foundation
- Danish Center for Scientific Computing
- Danish Council for Strategic Research, via Science and Engineering Research Council (SERC) [2104-06-0011]
- Spanish MICINN
Versatile Bronsted-Evans-Polanyi (BEP) relations are found from density functional theory for a wide range of transition metal oxides including rutiles and perovskites. For oxides, the relation depends on the type of oxide, the active site, and the dissociating molecule. The slope of the BEP relation is strongly coupled to the adsorbate geometry in the transition state. If it is final state-like the dissociative chemisorption energy can be considered as a descriptor for the dissociation. If it is initial state-like, on the other hand, the dissociative chemisorption energy is not suitable as descriptor for the dissociation. Dissociation of molecules with strong intramolecular bonds belong to the former and molecules with weak intramolecular bonds to the latter group. We show, for the prototype system La-perovskites, that there is a cyclic behavior in the transition state characteristics upon change of the active transition metal of the oxide. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3602323]
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