How are Enhanced Sampling Techniques Applied in Catalysis Research?
Enhanced sampling techniques are widely applied in catalysis research to study various aspects such as:
- Reaction Mechanisms: Understanding the detailed steps and intermediates involved in catalytic reactions. - Free Energy Profiles: Calculating the free energy barriers and identifying rate-determining steps. - Conformational Changes: Investigating the structural changes of catalysts and substrates during the reaction. - Diffusion Processes: Studying the movement of reactants and products within catalytic environments.
