New semi-empirical computational analysis of catalytic reactions for automobile

Abstract

Reaction profiles of diatomic molecules, \(\hbox {O}_2, \hbox {N}_2\), and NO, on a transition \(d\)-metal surface were semi-empirically calculated using a new approach based on a bond-energy bond-order (BEBO) model. The BEBO model could be a useful relation for describing reaction configurations. In this work, we introduce a new semi-empirical model which combines density functional theory (DFT)-based interaction parameters with the empirical Miyazaki BEBO model and demonstrate that our model could also be used successfully in previous DFT calculation results. The predictions calculated using this model, such as adsorption energies and adsorption geometries of incoming gas molecules, are close to previous experimental and theoretical results. In particular, the most remarkable point is that previous DFT calculation results and experimental results are available to our procedure. In other words, our model could be extremely simple but powerful.