| 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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Interface-Confined Ferrous Centers for Catalytic Oxidation
Q. Fu,*
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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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First Sino-German Workshop "Frontiers in
Catalysis" held in our institute. 2010-06-06
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Our recent work published
on "Science". 2010-05-28
2010
Psi-k.
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Prof. Claudia Ambrosch-Draxl, University of Leoben,
Austria,
August 16-17, 2010
Seminar title: Organic electronics:
Insight from DFT and methods beyond
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Prof. Flemming Besenbacher, University of Aarhus,
Denmark
August 20-22, 2010,
Seminar title: TBD
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