Constructing a microkinetic model involves several steps:
1. Reaction Mechanism Identification: The first step is to propose a detailed reaction mechanism that includes all possible elementary steps. This often requires a combination of experimental data and theoretical studies.
2. Parameter Estimation: Each elementary step is characterized by parameters such as activation energies and pre-exponential factors. These parameters can be obtained from experimental data or computed using techniques like Density Functional Theory (DFT).
3. Mathematical Formulation: The reaction mechanism is translated into a set of differential equations that describe the rate of change of concentrations of various species over time.
4. Simulation and Validation: The model is then solved numerically, and the results are compared with experimental data to validate the model. Adjustments are made as necessary to improve accuracy.
