Lijun Xu

Research: KMC code development and activation of alkanes on heterogeneous catalysts.

Awards and Honors

UIF Fellowship (Center for Nanotechnology, University of Washington), 2004-2006

Publications

1. "Effect of Pd surface structure on the activation of methyl acetate" L. Xu and Y. Xu. Catal. Today 165, 96-105 (2011)
2. "Calculations of Li adsorption and diffusion on MgO(100) in comparison to Ca" L. Xu and G. Henkelman. Phys. Rev. B 82, 115407 (2010)
3. "Aqueous-phase hydrogenation of acetic acid over transition metal catalsysts" H. Olcay, L. Xu, Y. Xu and G. Huber. ChemCatChem 2, 1420-1424 (2010)
4. "Activation of methyl acetate on Pd(111) surface" L. Xu and Y. Xu. Surf. Sci. 604, 887-892 (2010)
5. "Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100)" L. Xu，D. Mei and G. Henkelman. J. Chem. Phys. 131, 244520 (2009)
6. "Potential energy surface of methanol decomposition on Cu(110)" D. Mei, L. Xu and G. Henkelman. J. Phys. Chem. C 113, 4522-4537 (2009)
7. "Defect sites and their distributions on MgO(100) by Li and Ca adsorption calorimetry" J. A. Farmer, C. T. Campbell, L. Xu and G. Henkelman. J. Am. Chem. Soc. 131, 3098-3103 (2009)
8. "Adaptive kinetic Monte Carlo for first-principles accelerated dynamics" L. Xu and G. Henkelman. J. Chem. Phys. 129, 114104 (2008)
9. "Dimer saddle point searches to determine the reactivity of formate on Cu(111)" D. Mei, L. Xu and G. Henkelman. J. Catal. 258, 44-51 (2008)
10. "Calculations of Ca adsorption on a MgO(100) surface: determination of the binding sites and growth mode" L. Xu and G. Henkelman. Phys. Rev. B 77, 205404 (2008)
11. "Ca adsorption on MgO(100): energetics, structure and role of defects" J. F. Zhu, J. A. Farmer, N. Ruzyki, L. Xu, C. T. Campbell and G. Henkelman. J. Am. Chem. Soc. 130, 2314-2322 (2008)
12. "Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(100)" L. Xu, C. T. Campbell, H. Jónsson and G. Henkelman. Surf. Sci. 601, 3133-3142 (2007)
13. "Pd Diffusion on MgO(100): the role of defects and small clusters mobility" L. Xu, G. Henkelman, C. T. Campbell and H. Jónsson. Surf. Sci. 600, 1351-1362 (2006)
14. "Small Pd clusters, up to the tetramer at least, are highly mobile on the MgO(100) surface." L. Xu, G. Henkelman, C. T. Campbell and H. Jónsson. Phys. Rev. Lett. 95, 146103 (2005)
15. "Benzene adsorption and dehydrogenation on Pt/ZnO(0001)-O model catalysts" L. T. Ngo, L. Xu, A. W. Grant and C. T. Campbell. J. Phys. Chem. B 107, 1174-1179 (2003)
16. "Novel modifications in preparing vanadium phosphorus oxides and their applications for partial oxidation of n-butane" X. Wang, L. Xu, X. Chen, W. Ji, Q. Yan and Y. Chen. J. Mol. Catal. A: Chem 206, 261-268 (2003)
17. "Influence of the way of preparing vanadium phosphorus oxide (VPO) precursor and introducing multi-additives on the reaction performance" L. Xu, X. Chen, W. Ji, Q. Yan and Y. Chen. React. Kinet. Catal. Lett. 76, 335-341 (2002)
18. "Effects of ball milling on the doped vanadium phosphorus oxide catalysts" W. Ji, L. Xu, X. Wang, Z. Hu, Q. Yan and Y. Chen. Catal. Today 74, 101-110 (2002)