Heterogeneous catalytic reactions are types of chemical reactions that occupy an absolute proportion in the basic chemical industry. Due to the diversity of catalytic materials and the complexity of catalytic reaction conditions, multiphase catalysis integrates basic disciplines such as materials science, chemistry, and surface science, and the research of its microdynamics is highly challenging. Focusing on two basic issues: how to determine the mechanism and kinetic parameters of heterogeneous catalytic reactions and how to efficiently predict reaction selectivity, the project has innovated and developed a series of new theoretical methods and simulation algorithms, including periodic solvation methods at the solid-liquid interface, constrained transition state optimization methods, etc., combined with theoretical means such as ab initio thermodynamics, kinetics, and statistical mechanics, an efficient theoretical catalysis research framework has been established. This project has promoted the atomic-level accurate simulation of key issues such as photoelectrocatalysis at the solid-liquid interface and reaction kinetics of high-temperature thermal catalytic systems, achieved extensive international academic influence, and promoted the development of theoretical catalytic chemistry. The main academic achievements are as follows: (1) Establish a periodic homogeneous medium solvation calculation (MPB-CM) method based on the Poisson Boltzmann equation to theoretically predict reaction kinetics under potential conditions. It is the first in the world to carry out theoretical research on catalytic reactions at the solid-liquid interface under electrochemical and photochemical conditions, especially the kinetic processes of electrolysis of water on the surface of ruthenium oxide (RuO2) and photolysis of water on the surface of titanium oxide (TiO2). Accurate simulation at the atomic level, established the rate-determining reaction steps and electron transfer coefficients of photolysis of water and electrolyzed water, and predicted the structure and electronic state of intermediates such as hydroxide and oxygen radicals and peroxy species on the surface of catalytic materials. (2) Establish a series of transition state search algorithms represented by the constrained transition state optimization method to theoretically predict the phase transition of the surface structure of the catalytic material and the optimal channel of the catalytic reaction network. The new method uses fuzzy vibration mode iterative search, which significantly improves the efficiency of theoretical research on complex catalytic reactions and innovates the research ideas of solid surface structure reconstruction and phase transition. It has been proved that ethanol fuel cells have significantly different electrocatalytic reaction mechanisms and reaction selectivities on different platinum catalyst surfaces, and the catalytic active site structure for highly selective oxidation of ethanol is predicted. The principle and structural characteristics of heterogeneous nucleation and formation of photocatalytic TiO2 materials are established. (3) Develop theoretical catalytic research methods based on ab initio thermodynamics and statistical mechanics to determine the micro-kinetic mechanisms of catalytic processes such as high-temperature Fischer-Tropsch synthesis and solution gold nanoparticle catalysis. Theoretical results point out the commonality of carbon chain growth channels and the key reasons for the difference in final selectivity in Fischer-Tropsch reactions on metal ruthenium and rhodium, clarify the microscopic mechanism of solution nano-gold catalytic activation of molecular oxygen and the physical essence of high reaction selectivity, and provide key ideas for experimental catalyst design. Research results related to this project have been published in journals such as JACS, Angew Chem, JCTC and JPC. The project completers were invited to write multiple reviews and publish a series of research results in journals such as ACS Catal, JCP and PCCP, and were invited to serve as senior editor-in-chief of JPC A/B/C, a physical chemistry journal affiliated to ACS in the United States. He has made dozens of invited reports on theoretical catalysis at important international academic conferences such as ldquo; International Conference on Quantum Chemistry rdquo;. The eight representative papers were all JACS journal papers published in long articles, and he cited 959 times in SCI. Two of them were highly cited papers in SCI, and were cited by him 204 and 194 times respectively. Representative papers have been selected for the weekly JACS beta picture challenge. The catalytic mechanism results have been verified by a large number of experiments. The results have been highly praised by internationally renowned experts such as Prezhdo in the United States. New theoretical catalytic research methods have been promoted and used internationally.