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Ye Xu

Research & Development Associate, Center for Nanophase Materials Sciences

B.S., Chemical Engineering, Massachusetts Institute of Technology, 1999
Ph.D., Chemical Engineering, University of Wisconsin-Madison, 2004
Postdoctoral Research Associate, Oak Ridge National Laboratory, 2006

Research Interests:

Theoretical investigation of surface chemistry using first-principles quantum chemistry methods-based modeling,

heterogeneous catalysis on metals, alloys, metal compounds, and nanomaterials,

thermodynamics and kinetics of elementary processes,

mechanisms of surface reactions, and

bulletin silico selection and design of catalytic materials.

Professional Societies:

Member of AIChE, American Chemical Society, and Sigma Xi.


Selected Publications

  1. Y. Xu, in RSC Catalysis Book Series; “Recent advances in heterogeneous catalysis enabled by first-principles methods,” ed. by J.J. Spivey, RSC, 2009.
  2. Y. Xu, R.B. Getman, W.A. Shelton, and W.F. Schneider, A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics, Phys. Chem. Chem. Phys., 10 (2008) 6009-6018.
  3. R.B. Getman, Y. Xu, and W.F. Schneider, Thermodynamics of environment-dependent oxygen adsorption on Pt(111), J. Phys. Chem. C, 112 (2008) 9559-9572.
  4. A.U. Nilekar, Y. Xu, J. Zhang, M.B. Vukmirovic, K. Sasaki, F. Uribe, R.R. Adzic, and M. Mavrikakis, Bimetallic and ternary alloys for improved oxygen reduction catalysis, Top. Catal., 46 (2007) 276-284.
  5. Y. Xu, W.A. Shelton, and W.F. Schneider, Thermodynamic equilibrium compositions, structures, and reaction energies of PtxOy (x=1-3) clusters predicted from first principles, J. Phys. Chem. B, 110 (2006) 16591-16599.
  6. Y. Xu, J. Greeley, and M. Mavrikakis, Effect of subsurface oxygen on the reactivity of the Ag(111) surface, J. Am. Chem. Soc., 127 (2005) 12823-12827.
  7. J. Zhang, M.B. Vukmirovic, Y. Xu, M. Mavrikakis, and R.R. Adzic, Controlling the catalytic of platinum-monolayer electrocatalysts for oxygen reduction with different substrates, Angew. Chem. Int. Ed., 44 (2005) 2132-2135.
  8. Y. Xu, A.V. Ruban, and M. Mavrikakis, Adsorption and dissociation of O2 on Pt-Co and Pt-Fe alloys, J. Am. Chem. Soc., 126 (2004) 4717-4725.
  9. N. Lopez, T.V.W. Janssens, B.S. Clausen, Y. Xu, M. Mavrikakis, T. Bligaard, and J.K. Nørskov, On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation, J. Catal., 223 (2004) 232-235.
  10. J.K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L.B. Hansen, M. Bollinger, H. Bengaard, B. Hammer, Z. Sljivancanin, M. Mavrikakis, Y. Xu, S. Dahl, and C.J.H. Jacobsen, Universality in heterogeneous catalysis, J. Catal., 209 (2002) 275-278.

Surface Chemistry and Catalysis Group Staff

 Provided by Oak Ridge National Laboratory's Chemical Sciences Division 
Rev: February 2009