Parametric study of the decomposition of methane for COx-free H2 and high valued carbon using Ni-based catalyst via machine-learning simulation

With industrial informatization, abundant data provides solutions for the digital design of methane-based hydrogen production. Catalytic methane decomposition (CMD) is a promising strategy for COx-free hydrogen production, with high-value carbon products generated. However, affected by various factors, the proper process parameters are challenge to be ascertained by the time-consuming experimental method. In this study, five machine learning methods were utilized for the precise prediction of methane conversion using Ni-based catalysts. Combined with SHAP method and univariate analysis method, XGBoost model with the best accuracy (with R² = 0.894, RSME = 7.724) was selected for the exploration of the reaction impact of active phase loading, support loading, and reaction conditions in methane convention, hydrogen production, carbon yield, and carbon quality. The result shows that methane conversion rate is mainly influenced by space velocity, reaction temperature, nickel loading, and methane percentage. Copper doping significantly affects carbon yield and its quality, and there is a strong bond between Ni and Al₂O₃, contributing the most to the reaction. This work would provide a guidance for the efficient catalyst design and effective hydrogen production.