Introductions  HPC Highest Temperature (°C):

Theoretical Catalysis group, led by Prof. Wei-Xue Li, applies predictive-quality general methodologies by combining first-principles density-functional theory (DFT) calculations with thermodynamics for the control and understanding of the active sites and reaction path on surfaces, interfaces and nanoparticles under technologically relevant conditions, as well as their impacts on the catalytic activity and selectivity.


  Group Highlights     Recent Papers

Interface-Confined Ferrous Centers for Catalytic Oxidation
Q. Fu,* W. X. Li,* Y. Yao, H. Liu, H. Y. Su, D. Ma, X. K. Gu, L. Chen, Z. Wang, H. Zhang, B. Wang, X. Bao, Science 328, 1141-1144 (2010)

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

Recent News

  First Sino-German Workshop "Frontiers in Catalysis" held in our institute. 2010-06-06  

Our recent work published on "Science". 2010-05-28

   Upcoming Events
2010 Psi-k.

Prof. Claudia Ambrosch-Draxl, University of Leoben, Austria,
   August 16-17, 2010
  Seminar title: Organic electronics: Insight from DFT and methods beyond

Prof. Flemming Besenbacher, University of Aarhus, Denmark
   August 20-22, 2010,
   Seminar title: TBD

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State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics,
Chinese Academy of Sciences,
Zhongshan Road No. 457, Dalian 116023, China
Tel: 86-411-8437 9997, Fax: 86-411-8437 9996, E-mail: wuchending@dicp.ac.cn