Ye Xu

Assistant Professor


322 ChE Building

Louisiana State University

Baton Rouge, LA 70803

Phone: 225.578.1750

Educational Background

BS, Massachusetts Institute of Technology, 1999
PhD, University of Wisconsin-Madison, 2004

Research Interests

- 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 Publications

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]

Decomposition of furan on Pd(111),
 Y. Xu, Topics in Catalysis, 55 (2012) 290-299. [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]

Oxygen reduction by lithium on model carbon and oxidized carbon structures,
 Y. Xu and W.A. Shelton, Journal of the Electrochemical Society, 158 (2011) A1177-A1184. [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]

Effect of Pd surface structure on the activation of methyl acetate,
 L. Xu and Y. Xu, Catalysis Today, 165 (2011) 96-105. [Abstract]

Aqueous-phase hydrogenation of acetic acid over transition metal catalysts, 
H. Olcay, L. Xu, Y. Xu, and G.W. Huber, ChemCatChem, 2 (2010) 1420–1424. [Abstract]

Partial and complete reduction of O2 by hydrogen on transition metal surfaces, 
D.C. Ford, A.U. Nilekar, Y. Xu, and M. Mavrikakis, Surface Science, 604 (2010) 1565–1575. [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]

 Book Chapters

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.

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