Abstract: Catalysis is one of the most important disciplines in the field of chemistry and chemical engineering. Almost all the important processes related to energy, environment and chemical manufacture belong to the category of catalysis. In the past decades, theoretical catalysis based on quantum chemical computation has made amazing progresses both quantitively and qualitatively, which significantly enriched our knowledge on catalysis and promoted the development of the whole chemical science. Consequently, it has become an indispensable research technique to understand catalytic activity, selectivity and explore improved catalysts. In this contribution, recent progresses in theoretical catalysis are presented from three aspects of catalytic materials structures, catalytic reaction mechanisms and catalytic kinetic properties. For each part of the content, we summarized the current researches and potential trends in both domestic and foreign communities and analyzed the characteristic research domains and remaining problems in China. In closing, the current status of theoretical catalysis is evaluated from a general perspective, and the directions and efforts for future development are suggested, in order to better serve the national scientific strategies and policies.

Key words: theoretical catalysis, computational chemistry, structure of catalytic materials, catalytic reaction mechanism, catalytic reaction kinetics