On the behavior of Bronsted-Evans-Polanyi Relations for Transition Metal Oxides

Journal Article · Mon Aug 22 04:00:00 EDT 2011 · Submitted to The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3602323· OSTI ID:1023235

Vojvodic, Aleksandra

Versatile Broensted-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.

• Research Organization: SLAC National Accelerator Laboratory (SLAC)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC02-76SF00515
• OSTI ID: 1023235
• Report Number(s): SLAC-PUB-14405
• Journal Information: Submitted to The Journal of Chemical Physics, Journal Name: Submitted to The Journal of Chemical Physics Journal Issue: 24 Vol. 134; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHEM
MATSCI
CHEMISORPTION
DISSOCIATION
FUNCTIONALS
GEOMETRY
OXIDES
PEROVSKITES
TRANSITION ELEMENTS