| Introductions | HPC Highest Temperature (°C): |
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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. |
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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)
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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)
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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
2010
Psi-k.
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