Abstract
This study proposes a technique to predict the catalytic activity of the CO-NO-O2 reaction using the first principle calculations without any experiments. The proposed method consists of four parts. (1) Assuming the detailed chemical reactions based on the Langmuir-Hinshelwood mechanism. (2) Estimating the activation energy (Ea) for each detailed chemical reaction by the first principle (e.g. DFT: Density Functional Theory) 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. This study predicted the catalytic activity of Rh (111) surface. The predicted results reproduced well the experimental results of the Rh thin-film catalyst, which was prepared by the "arc plasma method".
