Program Description
Catalysis is the study of chemical reactions in which the energy barrier and rate are affected by other substances. Usually in heterogeneous catalytic processes, catalytic substrates (reactants) are reacted on the surface of the catalyst, which involves a series of processes such as adsorption, transport, chemical reactions, and desorption. Catalytic studies usually involve the following.
The structure of the catalyst, especially the surface structure.
The physical adsorption, chemisorption, and diffusion processes of the substrate on the catalyst surface.
Spectroscopic characterization of catalyst, substrate and adsorption structures.
Assessment of the activity and selectivity of the catalyst, which mainly involves the reliable verification of the reaction mechanism.
Thermodynamics and kinetics of adsorption
Structure of the catalyst, especially the surface structure
Physisorption, chemisorption, and diffusion processes of substrates on the catalyst surface
Study of diffusion and structural changes on a range of chemical reaction time and space scales
Spectroscopic characterization
Spectroscopic simulations of catalyst, substrate and adsorption structures and comparison with experiments for better structural analysis
Simulation of UV-Vis, IR, Raman, NMR spectra of molecules, blocks, adsorbed structures, etc.
Reaction mechanism study and rate estimation
Search for possible reaction paths to observe and study reaction processes
Reaction rate study tools that allow direct estimation of reaction rates based on potential barriers
Explore unknown reactions using force field based molecular dynamics
Catalyst activity evaluation
Reaction mechanism reliability verification
Evaluation of catalyst activity and selectivity
Special catalytic systems
Electrocatalysis. Using a unique model it is possible to study the reaction mechanism on the surface of metal electrodes in the presence of an electric field and to predict the catalytic activity
Photocatalysis. Study the alignment between surface energy levels and catalytic substrate energy levels, and the charge transfer possibilities between them, to explore the photocatalytic mechanism
Related Materials Database
Access to online structural databases
Customized construction of own catalyst and catalytic activity databases
