Ye Xu
Email: xuy2@ornl.gov
Phone: 865-574-9761
Fax: 865-574-0680

Postdoctoral Research Associate,
Computational Chemical Sciences Group,
Computer Science and Mathematics Division

Education, Professional Experience, Activities, and Honors:   Ye Xu received his B.S. degree in chemical engineering from Massachusetts Institute of Technology in 1999.  While at MIT he participated in bioengineering-related undergraduate research projects in Prof. Robert Langer’s group.  Subsequently he went to University of Wisconsin-Madison and pursued his graduate studies under the guidance of Prof. Manos Mavrikakis.  At UW-Madison Ye used Density Functional Theory-based first principles calculations to study oxygen-transition metal interaction in the context of heterogeneous catalysis.  Specific examples included gold as oxidation catalyst and the oxygen reduction reaction in low-temperature fuel cells.  After graduating in September 2004 with a Ph.D. in chemical engineering, Ye joined the CCS group, where he is now investigating how transition metal nanoparticles interact with the chemical environment and how this interaction determines the activity of oxide-supported transition metal catalysts.

Interests and Expertise: oxygen-transition metal surface chemistry, oxide surface chemistry, heterogeneous catalysis, electrocatalysis and fuel cells.

Selected Relevant Publications:

1. D. C. Ford, Y. Xu, M. Mavrikakis, “Atomic and molecular adsorption on Pt(111)”, accepted by Surface Science.
   
   
2. J. Zhang, M.B. Vukmirovic, Y. Xu, M. Mavrikakis, R.R. Adzic, “Controlling the catalytic activity of platinum-monolayer electrocatalysts for oxygen reduction with different substrates”, Angewandte Chemie International Edition, 44 (2005) 2132.
   
   
3. Y. Xu, A.V. Ruban, and M. Mavrikakis, “Adsorption and dissociation of O₂ on Pt-Co and Pt-Fe alloys”, Journal of the American Chemical Society, 126 (2004) 4717.
   
   
4. 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”, Journal of Catalysis, 223 (2004) 232.
   
   
5. Y. Xu and M. Mavrikakis, “Adsorption and dissociation of O₂ on gold surfaces: Effect of steps and strain”, Journal of Physical Chemistry B, 107 (2003) 9298.
   
   
6. Y. Xu and M. Mavrikakis, “The adsorption and dissociation of O₂ molecular precursors on Cu: The effect of steps”, Surface Science, 538 (2003) 219.
   
   
7. 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”, Journal of Catalysis, 209 (2002) 275.
   
   
8. Y. Xu and M. Mavrikakis, “Adsorption and dissociation of O₂ on Ir(111)”, Journal of Chemical Physics, 116 (2002) 10846.
   
   
9. Y. Xu and M. Mavrikakis, “Adsorption and dissociation of O₂ on Cu(111): Thermochemistry, reaction barrier and the effect of strain”, Surface Science, 494 (2001) 131.