Project Introduction
Catalysis is the study of the effects of energy barriers and rates of chemical reactions on other substances. Usually in the heterogeneous catalysis process, the catalytic substrate (reactant) reacts on the surface of the catalyst, which involves a series of adsorption, transport, chemical reactions, desorption and other processes. Catalysis research usually includes the following content:
The structure of the catalyst, especially the surface structure;
The physical adsorption, chemical adsorption and diffusion process of substrate on the catalyst surface;
Spectroscopic characterization of catalysts, substrates and adsorption structures;
Evaluation of catalyst activity and selectivity, which mainly involves reliable verification of the reaction mechanism.
Thermodynamics and Kinetics of Adsorption
The structure of the catalyst, especially the surface structure
The physical adsorption, chemical adsorption and diffusion process of substrate on the catalyst surface
Study diffusion and structural changes across chemical reaction time and spatial scales
Spectral Characterization
Spectral simulation of catalysts, substrates and adsorption structures, and comparison with experiments for better structural analysis
Simulate UV-visible spectrum, infrared spectrum, Raman spectrum, nuclear magnetic resonance spectrum, etc. of molecules, blocks, adsorption structures, etc.
Reaction mechanism study and rate estimation
Search for possible reaction paths, observe and study the reaction process
Reaction rate research tool that can directly estimate reaction rates based on potential barriers
Explore unknown reactions using force field-based molecular dynamics
Catalyst Activity Assessment
Reaction mechanism reliability verification
Evaluation of Catalyst Activity and Selectivity
Special catalytic system
Electrocatalysis. Use a unique model to study the reaction mechanism on the metal electrode surface and predict catalytic activity in the presence of an electric field
Photocatalytic. Study the arrangement between surface energy levels and catalytic substrate energy levels, as well as the possibility of charge transfer between them, and explore the photocatalytic mechanism
Related materials database
Access the online structure database
Customized construction of own catalyst and catalytic activity database
