Welcome to the DICPWeb

Introduction:

The group was set up at 2005, led by Prof. Dr. Wei-Xue Li. The research of the group focuses on the theoretical catalysis with a particular emphasis on the structural evolution of catalyst under reaction conditions from the microscopic point of view. The theme of our research has been to study the surface science and catalytic reaction on transition metal and/or metal-oxide surface based on the first-principles density functional theory.

Research Interest:

      1. Oxidation of Transition Metal Surfaces: Surface science techniques provide valuable insights about the energetics, structure, electronic information of reactants on catalyst surface under ultra-high vacuum. This brings us so-called pressure-gap and material-gap, which attract extensive efforts recently. Among of them, oxidation of the transition metal surfaces under oxidizing conditions have been studied both experimentally and theoretically. Our work focuses on particular the oxidation of platinum and silver, and its effects on the reactivity.

      2. Oxygenates synthesis from CO hydrogenation: The synthesis of C2 oxygenates (including acetaldehyde, ethanol, acetic acid) from CO hydrogenation constitutes an important pathway for the production of clean fuels and chemical feedstocks from coal. The driving forces for developing efficient processes and effective catalysts for producing oxygenates are their high value and versatile applications. The key issue of catalyst development with respect to CO hydrogenation has been to control product selectivity, and our interests focuses on the reaction pathways and the nature of active sites for CO hydrogenation in general, and oxygenate synthesis over Rh catalysts in particular.

      3. Structural Transition of TiO2 and its effects on the photo-dissociation of water

Research Projects:

      1. “Hundred Talents Program” on Theoretical Catalysis (Chinese Academy of Science, 2004-2007, RMB 2 million )

      2. MPG-CAS Partner Group on “First-Principle Theory of High Pressure Oxidation Catalysis” (Max-Planck-Society, 2006-2010, Euro 0.1 million )

      3. “Innovative project of DICP” on Theoretical Catalysis (DICP, 2004, RMB 0.5 million)

Collaboration:

      1. K. Reuter and M. Scheffler (Fritz-Haber-Institute, MPG, Berlin, Germany)

      2. B. Hammer (University of Aarhus, Denmark)

      3. Can Li (Dalian Institute of Chemical Physics, Dalian, China)

      4. Xinhe Bao (Dalian Institute of Chemical Physics, Dalian, China)