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

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)

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, PRB (2010)

Recent News

A psychological diathesis training on Mid-Autumn Day. 2009-10-03

USTC-DICP workshop on surface science and heterogeneous catalysis. 2009-09-13

Summer Barbecue on The Golden Beach Park. 2009-08-02

   Upcoming Events
2010 Psi-k.
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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