322 ChE Building
Louisiana State University
Baton Rouge, LA 70803
BS, Massachusetts Institute of Technology, 1999
PhD, University of Wisconsin-Madison, 2004
- Theoretical and computational modeling of interfacial chemical thermodynamics and kinetics, reaction mechanisms.
- Computational heterogeneous catalysis and electrocatalysis.
- Oxide surface chemistry and oxidation reactions.
- Selective conversion of organics and hydrogenation reactions.
- In silico design of catalytic materials.
Selected Recent Journal Articles
Adsorption and diffusion of the Rh and Au adatom on graphene moiré/Ru(0001), L. Semidey-Flecha, D. Teng, B.F. Habenicht, D.S. Sholl, and Y. Xu, Journal of Chemical Physics, 138 (2013) 184710. [Abstract]
High-throughput screening of monometallic catalysts for aqueous-phase hydrogenation of biomass-derived oxygenates, J. Lee, Y. Xu, and G.W. Huber, Applied Catalysis B, 140-141 (2013) 98-107. [Abstract]
Tuning the coupling of graphene to Ru(0001) via a pseudomorphic metal overlayer, Z. Zhou, B.F. Habenicht, Q. Guo, Z. Yan, Y. Xu, L. Liu, and D.W. Goodman, Surface Science, 611 (2013) 67-73. [Abstract]
Oxygen vacancy-assisted coupling and enolization of acetaldehyde on CeO2(111), F.C. Calaza, Y. Xu, D.R. Mullins, and S.H. Overbury, Journal of the American Chemical Society, 134 (2012) 18034-18045. [Abstract]
Trends in the catalytic activity of transition metals for the oxygen reduction reaction by lithium, G.K.P. Dathar, W.A. Shelton, and Y. Xu, Journal of Physical Chemistry Letters, 3 (2012) 891-895. [Abstract]
Exploring the structure and chemical activity of 2-D gold islands on graphene moiré/Ru(0001), Y. Xu, L. Semidey-Flecha, L. Liu, Z. Zhou, and D.W. Goodman, Faraday Discussions, 152 (2011) 267-276. [Abstract]
Reactivity of cations in the M1 phase of Mo-V-Te-Nb mixed metal oxide for propane oxidative dehydrogenation, K. Muthukumar, J. Yu, Y. Xu, and V.V. Guliants, Topics in Catalysis, 54 (2011) 605-613. [Abstract]
A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics, Y. Xu, R.B. Getman, W.A. Shelton, and W.F. Schneider, Physical Chemistry Chemical Physics, 10 (2008) 6009-6018. [Abstract]
Graphene moiré supported metal clusters for model catalysis studies, B.F. Habenicht, Y. Xu, and L. Liu, in Graphene Chemistry: Theoretical Perspectives, ed. by Z. Chen and D. Jiang. Wiley; 2013.