P-Tu-84 Brønsted-Evans-Polanyi relations for transition-metal oxide surfaces from density functional theory

Tuesday, June 7, 2011
Ontario Exhibit Hall (Detroit Marriott Hotel at the Renaissance Center )
Aleksandra Vojvodic1, Frank Abild-Pedersen1, Felix Studt1, Thomas Bligaard2 and Jens K. Norskov3, (1)SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA, (2)Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark, (3)Department of Chemical Engineering, Stanford University, Stanford, CA
Brønsted-Evans-Polanyi relations are established for a wide range of transition-metal oxides including rutiles and perovskites. Each oxide group obeys its own relation, which also is found to be adsorbate dependent. The origin of these relations as well as their implications for catalysis are discussed.

Extended Abstracts: