2014  2013   2012   2011   2010   2009   2008  2007  2006  2002-2005  2001-1998


  1. Crystal Planecontrolled Selectivity of Cu2O Catalysts in Propylene Oxidation with 
    Molecular Oxygen Q. Hua, T. Cao, X. K. Gu, J. Q. Lu, Z. Q. Jiang, X. R. Pan, L. F. Luo, 
    W. X. Li and W. X. Huang
    Angew. Chem. Int. Ed. (Accepted, Feb 21, 2014)

  1. Stability of polar ZnO surfaces studied by pair potential method and local energy density method
    K. J. Sun, H. Y. Su, W. X. Li
    Theo. Chem. Acc. 133 (2014) 1427 (

  2. A first-principles study of C=O bond scission in multi-atomic molecules on flat and stepped metal surfaces
    Y. H. Zhao, J. X. Liu, H. Y. Su, K. J. Sun, and W. X. Li
    ChemCatChem, accepted March 12, 2014

  3. CO and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium, Palladium and Platinum: an Ab Initio Thermodynamics Study
    Goldsmith, Bryan; Sanderson, Evan; Ouyang, Runhai; Li, Wei-Xue
    J. Phys. Chem. C, (accepted April 16, 2014)


  1. Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction Conditions, 
    R. H. Ouyang, J. X. Liu, W. X. Li,
    J. Am. Chem. Soc. 135 (2013) 1760-1771(pdf

  2. Crystallographic Dependence of CO Activation on Cobalt Catalysts: HCP versus FCC
    J. X. Liu, H. Y. Su, D. P. Sun, B. Y. Zhang, W. X. Li,
    J. Am. Chem. Soc. 135 (2013) 16284–16287 (pdf
  3. Platinum-modulated Cobalt NanoCatalysts for Low Temperature Aqueous Phase Fischer-Tropsch Synthesis,
    H. Wang, W. Zhou, J. X. Liu, R. Si , G. Sun, M. Q. Zhong , H. Y. Su, H. B. Zhao, J. A. Rodriguez , S. J. Pennycook , J. C. Idrobo, W. X. Li, Y. Kou, D. Ma,
    J. Am. Chem. Soc. 135 (2013) 4149-4158(pdf

  4. Mechanistic Studies of Water Electrolysis and Hydrogen Electro-Oxidation on High Temperature Ceria-Based Solid Oxide Electrochemical Cells,
    C. J. Zhang,  M. Grass, Y. Yu, C. Dejoie, W. C. Ding, K. Gaskell, N. Jabeen, Y. P. Hong, A. Shavorskiy, H. Bluhm, W. X. Li, G. Jackson, Z. Hussain, Z. Liu, B. Eichhorn,
    J. Am. Chem. Soc. 135 (2013), 11572–11579 (pdf)

  5. Growth of Single- and Bi-layer ZnO on Au(111) and Interaction with Copper,
    X. Y. Deng, K. Yao, K. J. Sun, W. X. Li, J. Lee, C. Matranga
    J. Phys. Chem. C 117, (2013) 11211–11218 (pdf)

  6. Structure sensitivity of CO methanation on Co (0001), (1012) and (1120) surfaces: Density Functional Theory calculations,
    J. X. Liu, H Y. Su, W. X. Li
    Catal. Today, 215, (2013) 36-42 (pdf)

  7. A First-Principles Study of Structural, Electronic Properties and Oxygen Binding of FeO/Pt(111) and FeO2/Pt(111),
    D. P. Sun, W. X. Li,
    Chin. J. Catal. 34 (2013) 973–978 (pdf)

  8. Ab initio atomistic thermodynamics study of Pt3Ni(111) surface under oxygen environments,
    D. P. Sun, Y. H. Zhao, H. Y. Su, W. X. Li
    Chin. J. Catal. 34 (2013) 1434–1442  (pdf)

  9. First-Principles Study of Water Activation on Cu-ZnO Catalysts,
    K. Yao, S. S. Wang, X. K. Gu, H. Y. Su, W. X. Li
    Chin. J. Catal. 34 (2013) 1705-1711 (pdf)

  10. CO induced change of adsorption site and charge of Au adatom on FeO(111)/Ru(0001)
    R. H Ouyang, W. X. Li
    Chin. J. Catal. 34 (2013) 1820-1825 (pdf)



  1. Density functional theory study of ethylene hydroformylation on Rh(111) and RhCu(111) surface
    X. F. Ma, Y. H. Zhao, H. Y. Su, W. X. Li,
    Chin. J. Catal. 33, 1706-1711 (2012) (pdf)

  2. Effect of Pd Doping on Water Dissociation on ZnO(11-20) Surface
    X. K. Gu, W. C. Ding, C. Q. Huang, W. X. Li
    Chin. J. Catal. 33, 1427-1431 (2012) (pdf)

  3. In- and Out-Dependent Interactions of Iron with Carbon Nanotubes
    L. Yu, W. X. Li, X. L. Pan, X. H. Bao
    J. Phys. Chem. C 116, 16461-16466 (2012) (pdf)

  4. Theoretical Study of the Role of a Metal–Cation Ensemble at the Oxide–Metal Boundary on CO Oxidation
    D. P. Sun, X. K. Gu, R. H. Ouyang, H. Y. Su, Q. Fu, X. H. Bao, W. X. Li
    J. Phys. Chem. C 116, 7491-7498 (2012) (pdf)

  5. Progress in studies of graphene growth mechanism on transition-metal surfaces (in Chinese,Invited Review Article)
    X. F. Ma, K. J. Sun and W. X. Li
    Chinese Sci. Bull. 57, 987-994 (2012) (pdf)

  6. Kinetic study of acid-catalyzed cellulose hydrolysis in 1-butyl-3-methylimidazolium chloride
    Z. H. Zhang, W. Q. Wang, X. Y. Liu, W. X. Li, H. B. Xie, and Z. B. Zhao
    Bioresource Technology 112, 151-155 (2012) (pdf)

  7. CO oxidation at the perimeters of an FeO/Pt(111) interface and how water promotes the activity: A first-principles study
    X. K. Gu, R. H. Ouyang, D. P. Sun, H. Y. Su, and W. X. Li
    ChemSusChem 5, 871-878 (2012) (pdf)

  8. Structural and electronic properties of cobalt carbide Co2C and its surface stability: Density functional theory study
    Y. H. Zhao, H. Y. Su, K. J. Sun, J. X. Liu, and W. X. Li
    Surf. Sci. 606, 598-604 (2012) (pdf)

  9. Force Reversed Method for Locating Transition States
    K. J. Sun, Y. H. Zhao,
    H. Y. Su, W. X. Li
    Theo. Chem. Acc. 131, 1118 (2012) (pdf)



  1. Rh Decorated Cu Alloy Catalyst for Improved C2 Oxygenates Formation from Syngas
    Y. H. Zhao, M. M. Yang, D. P. Sun, H. Y. Su, K. J. Sun, X. F. Ma, X. H. Bao, W. X. Li
    J. Phys. Chem. C.  115, 18247 (2011) (pdf)  

  2. First-principles study of the adsorption of Au atom, Au2 and Au4 clusters on FeO/Pt(111)
    R. H. Ouyang, W. X. Li
    Phys. Rev. B. 84, 165403 (2011) (pdf)

  3. In-situ Oxidation Study of Pt(110) and its Interaction with CO
    D. R. Butcher, M. E. Grass, Z. H. Zeng, F. Aksoy, H. Bluhm, W. X. Li, B. S. Mun, G. A. Somorjai, Z. Liu
    J. Am. Chem. Soc. 133, 20319-20325, (2011) (pdf)

  4. Carbon Chain Growth via Formyl Insertion on Rh and Co Catalysts in Syngas Conversion
    Y. H. Zhao, K. J. Sun, X. F. Ma, J. X. Liu, D. P. Sun, H. Y. Su, W. X. Li
    Angew. Chem. Int. Ed. 50, 5335-5338 (2011)  (pdf)

  5. Towards N-doped graphene via solvothermal synthesis
    D. H. Deng, X. L. Pan, Y. Cui, L. Yu, J. Qi, W.X. Li, Q. Fu, G. Q. Sun, X. H. Bao
    Chem. Mater. 23(5), 1188-1193 (2011) (pdf)

  6. Theoretical insight into the electronic, optical and photocatalytic properties of photocatalysts InMO4 (M = V, Nb, Ta)
    G. L. Li, and Z. Yin.
    Phys. Chem. Chem. Phys., 13, 2824-2833 (2011) (pdf)

  7. Size-selective carbon nano-clusters as precursors to the growth of epitaxial graphene
    B. Wang, X. F. Ma,
    M. Caffio, R. Schaub, W.X. Li,
    Nano Lett. 11(2), 424-430 (2011) (pdf)

  8. Structure evolution of Pt-3d transition metal alloys under reductive and oxidizing conditions and effect on the CO oxidation: a first-principles study
    H. Y. Su, X. K. Gu, X. F. Ma, Y. H. Zhao, X. H. Bao,
    W.X. Li
    Catalysis Today 165, 89-95 (2011)  (pdf)

  9. Carbon Monoxide Adsorption and Dissociation on Mn decorated Rh(111) and Rh(553) Surfaces: A first-principles study
    X. F. Ma, H. Y. Su, W. X. Li
    Catal. Today 160, 228-233 (2011) (pdf)

  10. Crystal Facet Dependence of Water Oxidation on BiVO4 Sheets under Visible Light Irradiation
     D. Wang, H. Jiang, X. Zong, Q. Xu, Y. Ma, G. L. Li, C. Li
    Chem. Eur. J., 17, 1275-1282 (2011) (pdf)



  1. Controllable Synthesis of Metal-Organic Frameworks: From MOF Nanorods to Oriented MOF Membranes
    Y. S. Li, H. Bux, A. Feldoff, G. L. Li, W. S. Yang, J. Caro,
    Adv. Mater.
    22, 3322-3326 (2010) (pdf)

  2. Model Relation between the Energy-Band Edge and the Fermi Level of the Non-Degenerate Semiconductor TiO2: Application to Electrochemistry
    G. L. Li,
    W.X. Li and C. Li,
    Phys. Rev. B 82, 235109 (2010) (pdf)

  3. First-Principles Study on the Origin of the Different Selectivities for Methanol Steam Reforming on Cu(111) and Pd(111)
    X. K. Gu and W.X. Li,
    J. Phys. Chem. C. 114, 21539-21547 (2010) (

  4. Interface confined ferrous centers for catalytic oxidation
    Q. Fu+, W. X. Li+, Y. X. Yao, H. Y. Liu, H. Y. Su, D. Ma, X. K. Gu, L. M. Chen, Z. Wang, H. Zhang, B. Wang, X. H. Bao**
    Science 328, 1141-1144 (2010) (pdf)

  5. A First Principles Study of Hydrogen Absorption on Mg(0001) and Formation of Magnesium Hydride
    T. Jiang, L. X. Sun and W. X. Li,
    Phys. Rev. B 81, 035416 (2010)  (pdf

  6. Theory of Nitride Oxide Adsorption on Transition Metal (111) Surfaces: A First-Principles Investigation
    Z. H. Zeng, J. L. F. Da Silva, W. X. Li,
    Phys. Chem. Chem. Phys. 12, 2459 - 2470 (2010) (pdf)

  7. First-principles calculation of core-level binding energy shift in surface chemical processes
    Z. H. Zeng, X. F. Ma, W. C. Ding and
    W. X. Li,  Progress in Physical Chemistry, Special Issue of Science in China B: Chemistry 53, 402-410 (2010) (pdf)

  8. Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) surface
    Z. H. Zeng, J. L. F. Da Silva and W. X. Li,
    Phys. Rev. B
    81, 085408 (2010) (pdf)

  9. Band structure and Fermi surface of atomically uniform lead films
    S. L. He, Z. H. Zeng, M. Arita, M. Sawada, K. Shimada, S. Qiao, G. L. Li, W. X. Li, Y. F. Zhang, Y. Zhang,  X. C. Ma, J. F. Jia, Q. K. Xue, Q. J. Jia, H. H. Huang, H. Namatame, and M. Taniguchi, New. J. Phys. 12, 113034 (2010)



  1. In Situ UV Raman Spectroscopic Study on the Synthesis Mechanism of AlPO-5,
    F. T. Fan, Z. C. Feng, K. J. Sun, M. L. Guo, Q. Guo, Y. Song, W. X. Li and C. Li,
    Angew. Chem.
    Int. Ed. 48, 8743 (2009) (pdf)

  2. A First-Principles Investigation of Surface and Subsurface H Adsorption on Ir(111),
    H. Zhang and W. X. Li
    J. Phys. Chem. C
    113, 21361-21367 (2009) (pdf)

  3. A Density Functional Theory Study of the Energetics, Electronic Structures, and Core Level Shifts of NO Adsorption on the Pt(111) Surface,
    Z. H. Zeng, J. L. F. Da Silva, H. Q. Deng, W. X. Li,
    Phys. Rev. B 79, 205413 (2009) (pdf)

  4. Reversible structural modulation of Fe-Pt bimetallic surface and itseffect on reactivity
    T. Ma, Q. Fu, H.
    Y. Su, H. Y. Liu, Y. Cui, Z. Wang, R. T. Mu, W. X. Li, and X. H. Bao,
    ChemPhysChem. 10, 1013-1016 (2009) (pdf)

  5. A first-principles study of carbon monoxide oxidation on Ag(111) in presence of subsurface oxygen and stepped Ag(221)
    Y. Su, Z. H. Zeng, X. H. Bao and W. X. Li,
    J. Phys. Chem. C 113, 8266-8272 (2009) (pdf)

  6. A first-principles study on the behavior of HCl inside SWCNT,
    T. Liang, W. X. Li and H. Zhang,
    Journal of Molecular Structure (TheoChem) 905, 44-47 (2009) (pdf)

  7. Resonance Raman spectrum of Fe-AlPO4-5,
    K. J. Sun, W. X. Li, Z. C. Feng, C. Li,
    Acta. Phys. Chim. Sin. 25, 606610 (2009) (pdf

  8. Cooperative activation in ring-opening hydrolysis of epoxides by Co-salen complexes: A first principle density functional theory study,
    K. J. Sun, W. X. Li, Z. C. Feng, and C. Li,
    Chem. Phys. Lett. 470, 259 (2009) (pdf)


  1. Atomic and molecular adsorption on Rh-Mn alloy surface: a first principles study
    X. F. Ma, H. Q. Deng, M. M. Yang, and W. X. Li,
    J. Chem. Phys. 129,244711 (2008) (

  2.  The effect of water on CO oxidation on Ag(111) and Au(111) surfaces: A first principle study,
    Y. Su, M. M. Yang, X. H. Bao and W. X. Li,
    J. Phys. Chem. C 112, 17303 (2008) (

  3. Framework Fe ions in Fe-ZSM-5 zeolite studied by UV resonance Raman spectroscopy and density functional theory calculations,
    J. Sun, F. T. Fan, H. A. Xia, Z. C. Feng, W. X. Li and C. Li,
    J. Phys. Chem. C 112, 16036 (2008) (

  4. Step enhanced dehydrogenation of ethanol on Rh,
    . Resta, J. Gustafson, R. Westerstrom, A. Mikkelsen, E. Lundgren and J. N. Andersen, M. M. Yang, X. F. Ma, X. H. Bao and W. X. Li,
    Surf. Sci., 602, 3057 (2008) (

  5.   Hydrolysis of ball milling Al–Bi–hydride and Al–Bi–salt mixture for hydrogen generation,
    Q. Fan, F. Xua, L. X. Suna, J. N. Zhao, T. Jiang, W. X. Li,
    J. Alloy. Comp. 460, 125 (2008) (

  6.   Density function theory Study of CO catalytic oxidation on Pt(111) Pt3Ni(111) surfaces,
    H. Y. Su, W. X. Li and X.
    H. Bao,
    Chin. J. Catal. 29, 683 (2008) (

  7. Wavevector-dependent quantum-size effect in electron decay length at Pb thin film surfaces,
    X. Liu, S. B. Zhang, X. C. Ma, J. F. Jia, Q.
    K. Xue, X. H. Bao and W. X. Li,
    Appl. Phys. Lett., 93, 093105 (2008). (

  8.  Direct spectroscopic observation of Fe(III);phenolate complex formed from the reaction of benzene with peroxide species on Fe/ZSM-5 at room temperature,
    H. A. Xia, K. Q. Sun, K. J. Sun, Z. C. Feng, W. X. Li, and C. Li,
    J. Phys. Chem. C., 112, 9001 (2008). (

  9. Oxidation of Ir(111): from O-Ir-O trilayer to bulk oxide formation,
    Y. B. He, A. Stierle, W. X. Li, A. Farkas, N. Kasper, and H. Over,
    J. Phys. Chem. C. 112, 11946(2008). (

  10. Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations,
    H. Y. Su, X. H. Bao, and W.X. Li,
    J. Chem. Phys., 128, 194707(2008). (

  11. A density functional theory study on co-adsorption of CO and O on Rh(111) surface,
    M. M. Yang, X. H. Bao, W. X. Li,
    Chin. J. Catal., 29, 75 (2008). (

  12. Oxidation of platinum surfaces and reaction with carbon monoxide (Topical Review),
    W.X. Li,
    J. Phys. Cond
    ens. Matt. 20, 184002 (2008). (pdf)

  13. Unique reactivity of confined metal atoms on silicon substrate,
    Y. X. Yao, X. Liu, Q. Fu, W.X. Li, D.L. Tan, and X.H. Bao,
    ChemPhysChem 9, 975-979 (2008). (


  1. Chemical Processes on Solid Surfaces—Introduction to the 2007 Nobel Prize in Chemistry,
    X. F. Ma, H. Q. Deng, W.X. Li,
    Sci. &Techn. Rev. 25, 25 (2007) (in Chinese) (

  2. Density Functional Theory Study of Hydrogen Dissociation on Ni-Doped Magnesium (0001) surface,
    T. Jiang, H. L. Chu, Y. N, Qi, W. X. Li, and L. X. Sun,
    . J. Cata. 28, 1107 (2007) (pdf)

  3. The improved electrochemical properties of novel La–Mg–Ni-based hydrogen storage composites,
    H. L. Chu, S. J. Qiu, L. X. Sun, Y. Zhang, F. Xu, T. Jiang, W. X. Li, M. Zhu, W. Y. Hu,
    Electrochim. Acta 52, 6700 (2007).

  4. Role of surface elastic relaxations in an O-induced nanopattern on Pt(110)-(1x2),
    S. Helveg, W. X. Li, N. C. Bartelt,  S. Horch, E. Laegsgaard, B. Hammer and F.Besenbacher,
    Phys. Rev. Lett. 98, 115501 (2007). (

  5. Experimental observation of quantum oscillation of surface chemical reactivities,
    C. Ma, P. Jiang, Y. Qi, J.F. Jia, Y. Yang, W.H. Duan, W.X. Li, X.H. Bao, S. B. Zhang, and Q.K. Xue,
    Proceedings of the national academy of sciences of the United States of America 104, 9204 (2007). (

  6. First principles study of ethanol adsorption and formation of hydrogen bond on Rh(111) surface,
    M. Yang, X.H. Bao, and W.X. Li,
    J. Phys. Chem. C 111,7403 (2007). (

  7. Density functional theory study of CHx (x=1-3)adsorption on clean and CO pre-covered Rh(111) surfaces,
    M. Yang, X.H. Bao and W.X. Li,
    J. Chem. Phys. 127, 024705 (2007) (


  1. Structure and activity of oxidized Pt(110) and alpha-PtO2,
    T. M. Pedersen, W. X. Li and B. Hammer,
    Phys. Chem. Chem. Phys. 8, 1566 - 1574 (2006) (

  2. Density function theory calculation of oxygen adsorption on Au (111) surface,
    H. Zeng ,  H.Q.Deng ,
    W.X. Li, W.Y.Hu ,
    Act. Phys. Sin. 55, 3157 (2006) (in Chinese) (pdf)


  1. Reactivity of gas/metal/metal-oxide three-phase boundary; the CO oxidation reaction at the Pt(111)-c(4x2)-2CO/α-PtO2 phase,
    W. X. Li and B. Hammer,
    Chem. Phys. Lett. 409, 1 (2005).(

  2. One-dimensional PtO2 Oxide at Pt Steps: formation and reaction with CO,
    J.G. Wang, W. X. Li, M. Borg, J. Gustafson, A. Mikkelsen, T. M. Pedersen, E. Lundgren, J. Weissenrieder, J. Klikovits, M. Schmid, B. Hammer, and J. N. Andersen, 
    Phys. Rev. Lett. 95, 256102 (2005). (

  3. Two-step reaction on a strained, nanoscale segmented surface,
    C. Africh, F. Esch, W. X. Li, M. Corso, B. Hammer, R. Rosei, and G. Comelli,
    Phys. Rev. Lett. 93, 126104(2004). (

  4.   Oxidation of Pt(110),
    W. X. Li,  L. Osterlund, E. K. Vestergaard, R.T. Vang, J. Matthiesen, T.M. Pedersen, E. Lægsgaard, B. Hammer, and F. Besenbacher,
    Phys. Rev. Lett. 93, 146104(2004).(pdf)

  5. CO desorption rate dependence on CO partial pressure over platinum fuel cell catalysts,
     J.C. Davies, R.M. Nielsen, L.B. Thomsen, I. Chorkendorff, Á. Logadóttir, Z. Lodziana, J.K. Nørskov, W. X. Li, B. Hammer, S.R. Longwitz, J. Schnadt
    E.K. Vestergaard, R.T. Vang, and F. Besenbacher,
    Fuel Cells 4, 309 (2004).

  6. Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst,
    W. X. Li, C. Stampfl and M. Scheffler,
    Phys. Rev. Lett.90, 256102 (2003).(

  7. Sub-surface oxygen and surface oxide formation at Ag(111): density functional theory investigation,
    W. X. Li, C. Stampfl and M. Scheffler,
    Rev. B 67, 045408 (2003).(pdf)

  8. Insights into the function of silver as an oxidation catalyst by ab initio, atomistic thermodynamics,
    W. X. Li, C. Stampfl and M. Scheffler,
    Rev. B 68, 165412 (2003). (pdf)

  9. The role of sub-surface oxygen in oxide formation at transition metal surfaces,
    M. Todorova, W. X. Li, M.V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler,
    Rev. Lett. 89, 096103 (2002)pdf.

  10. Oxygen adsorption on Ag(111): density functional theory investigation,
    W. X. Li, C. Stampfl and M. Scheffler,
    Rev. B 65, 075407 (2002).(pdf)


  1. Elasticity, stability and ideal strength of beta-SiC in plane-wave-based ab initio calculations,
    W. X. Li and T. C. Wang,
    Phys. Rev. B 59, 3993(1999).

  2. Theoretical investigation of epitaxial deformation and hcp-bcc transition of alkali metals,
    W. X. Li and T. C. Wang,
     Phys. Rev. B 60, 11954(1999).

  3. Ab initio investigations of elasticity and stability of aluminum,
    W. X. Li and T. C. Wang,
    J. Phys. Condens. Matter 10, 9889(1998).(




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