Recent Publications

Jorge Kohanoff

< more | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | more >

  1. Title: Catalytic role of metal oxides in gold-based catalysts: A first principles study of CO oxidation on TiO2 supported Au

    Author(s): Liu Z.P., Gong X.Q., Kohanoff J., Sanchez C., Hu P.

    Physical Review Letters, 91, No. 26, Art. No. 266102 (DEC 31 2003)

    doi: 10.1103/PhysRevLett.91.266102

    CO oxidation on TiO2 supported Au has been studied using density functional theory calculations. Important catalytic roles of the oxide have been identified: (i) CO oxidation occurs at the interface between Au and the oxide with a very small barrier; and (ii) O-2 adsorption at the interface is the key step in the reaction. The physical origin of the oxide promotion effect has been further investigated: The oxide enhances electron transfer from the Au to the antibonding states of O-2, giving rise to (i) strong ionic bonding between the adsorbed O-2, Au, and the Ti cation; and (ii) a significant activation of O-2 towards CO oxidation.

  2. Title: Density Functional Theory: basics, new trends and applications, in Handbook of Molecular Physics and Quantum Chemistry, ed. S. Wilson

    Author(s): Kohanoff J., Gidopoulos N.

    Wiley, Chichester, 2, pp. 532-568 (2003)