On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

Aleksandra Vojvodic, Federico Calle Vallejo, Wei Guo, Shengguang Wang, Anja Toftelund, Felix Studt, Jose Ignacio Martinez, Juan Shen, Isabela Costinela Man, Jan Rossmeisl, Thomas Bligaard, J. K. Nørskov, Frank Abild-Pedersen

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Versatile Brønsted-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]
Original languageEnglish
JournalJournal of Chemical Physics
Issue number24
Pages (from-to)244509
Publication statusPublished - 2011


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