Computational Comparison of Metal-Based and Natural Mineral Catalysts for Biogas Production Efficiency via Thermodynamic and Kinetic Modeling

Catalyst selection is a decisive factor in the efficiency of biomass-to-biogas conversion, yet a systematic computational comparison between metal-based catalysts (Ni, Fe, Co) and natural mineral catalysts (zeolites, dolomite, olivine) remains underexplored in the literature. This study employs thermodynamic equilibrium modeling and kinetic simulation using Aspen Plus to compare catalyst performance in biogas-relevant processes, specifically methane reforming, tar cracking, and the water–gas shift reaction. Kinetic parameters and process data are sourced from validated studies available on Scopus and Web of Science, and simulations are conducted across a temperature range of 300–800^oC under varying pressure and feedstock composition conditions. Sensitivity analysis is performed to assess the influence of key catalyst properties including surface area, active site density, and metal–support interaction on methane content and overall conversion efficiency. Thermodynamic modeling indicates that Ni-based catalysts consistently achieve higher methane selectivity at moderate temperatures, while dolomite and olivine demonstrate competitive performance above 600^oC with lower deactivation tendencies, with the model predicting up to 18% improvement in biogas quality under optimal catalytic conditions relative to uncatalyzed baselines. The presented computational framework enables a structured, resource-efficient evaluation of catalyst candidates for biogas production and provides a solid foundation for guiding experimental validation and rational catalyst selection in process scale-up applications.