Abstract: Designing catalysts at atomic scale would benefit to achieve a high efficiency for the transformation of chemical molecules, requiring a precise control in the geometric and electronic features of the active sites and their surroundings. In situ characterizations would identify the dynamic behavior of the working catalysts under reactive atmospheres and at elevated temperature, giving a whole picture from the construction of catalytically active architecture to the evolution upon reacting with molecules. A quantitative description at atomic and molecular levels for the interaction between the active center and the reactive molecules would not only favor an in-depth understanding in the catalytic mechanism but also have a profound consequence for the rational design and structure control of the the surface coordination environment on the catalyst particles, including the active sites, the adjacent sites and the far-away units that contribute to catalysis simultaneously.

Key words: heterogenous catalysis, active center, atomic configuration, in situ &, dynamic characterizations, reaction mechanism, molecular catalysis