Kinetic Monte Carlo simulation of hydrogen production from photocatalytic water splitting in the presence of methanol by 1 wt% Au/TiO2

In this research, using the kinetic Monte Carlo simulation (KMC), the hydrogen production from a water-methanol mixture using Au/TiO₂ photocatalyst is investigated. A mechanism is proposed, and the rate constants of the reaction steps are specified. The reaction rate constants of different steps and the concentration of the active sites on the photocatalyst surface were determined. An excellent match between simulated and experimental data confirms the results. The electron-hole pair production, methanol adsorption on the photocatalyst surface, and electron-hole recombination steps are considered the most critical steps. To study the effects of independent variables (initial concentration of methanol, photocatalyst dosage, pH, and time of reaction) on the produced hydrogen, a combination of KMC simulation and design of experiment was employed. The concentration of photocatalysis has the highest and pH has the lowest effect on the hydrogen production. The optimal conditions for photocatalytic hydrogen production are presented.