Study of the mechanism of the catalytic decomposition of hydrogen iodide (HI) over carbon materials for hydrogen production

203Fig. 6. HI decomposition path in the zigzag model. The research of the HI decomposition on carbon material was performed using the zigzag model. The simulated pathway for HI molecule decomposition was divided into five steps, as Fig. 6 shown. The entire process began with the adsorption of HI and completed with the dissociation of H2. Two additional HI adsorption processes and one I2 dissociation process occurred due to the existence of three vacant sites.