研究领域
长期从事理论与计算材料催化化学，及其多相催化反应理论研究。近期研究兴趣包括:
(1)催化反应结构敏感性研究：从第一性原理计算出发，研究CO活化、C-C键形成、重整反应；着眼点是催化材料晶相、行貌、尺寸对催化反应活性、选择性的影响和调控。
(2)催化材料稳定性理论研究：发展适合于描述原位反应条件下的催化材料结构演化和稳定性的动力学理论和方法。
近期论文
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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
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
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
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
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 (2011) 20319-20325
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, and W. X. Li; Angew. Chem. Int. Ed 50 (2011) 5335-5338
Size-selective carbon nano-clusters as precursors to the growth of epitaxial graphene; B. Wang, X. F. Ma, M. Caffio, R. Schaub, and W. X. Li; Nano Lett. 11 (2011) 424-430
Interface confined ferrous centers for catalytic oxidation; Q. Fu, W. X. Li, Y. X Yao, H. Y. Liu, H. Yan Su, D. Ma, X. K. Gu, L. M. Chen, Z. Wang, H. Zhang, B. Wang, X. H. Bao; Science 328 (2010) 1141-1144
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 (2009) 8743-8747
Experimental observation of quantum oscillation of surface chemical reactivities; X. 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; PNAS 104 (2007) 9204
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 (2007) 115501
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(2005) 256102
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 (2004) 126104
Oxidation of Pt(110); W. X. Li, L. Osterlund, E. K. Vestergaard, R.T. Vang, J. Matthiesen, T.M. Pedersen, E. L?gsgaard, B. Hammer, and F. Besenbacher ; Phys. Rev. Lett. 93 (2004) 146104
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 (2003) 256102
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; Phys. Rev. Lett. 89 (2002) 096103
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