Coupled Analysis of First Principle Calculation and Chemical-Kinetics Simulation to Predict the Activity of Three Way Catalyst

This study proposes a technique to predict the catalytic activity of the CO-NO-O₂ reaction using the first principle calculations without experiment. The proposed method consists of four steps. (1) Assuming the detailed chemical reactions based on the Langmuir-Hinshelwood mechanism. (2) Estimating the activation energy (Ea) for each detailed chemical reaction using first principle (e.g. Density Functional Theory: DFT) calculations. (3) Defining frequency factors (A) theoretically. (4) Inputting the estimated Ea and A values into simulation software for chemical-kinetics (e.g. exothermia suite) and running the simulation. The validity of the proposed method was evaluated by experiments. This study predicted the catalytic activities of Pt, Pd or Rh(111) surfaces. The predicted results qualitatively matched the experimental outcomes obtained from the Pt, Pd or Rh thin-film catalyst prepared by the “arc plasma method”.