Molecular dynamics investigation on CH4/CO2 reforming under the combined effects of various components of blast furnace slag

XR Wang and XJ Liu, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 175, 151368 (2025).

DOI: 10.1016/j.ijhydene.2025.151368

Utilization of high temperature blast furnace slag in CH4/CO2 reforming reaction is an effective way for both waste heat recovery and hydrogen production. In this paper, three active components, CaO, MgO, and Fe2O3, with a mass ratio of 39.60:7.71:3.00, are selected to represent the blast furnace slag mixture. Firstly, the combined effects of these components on CH4/CO2 reforming paths and activation energies are investigated using the ReaxFF-MD method. Fe2O3 reacts with CH4 first, whereas CaO and MgO react with CO2 first. The synergistic actions of CaO, MgO and Fe2O3 accelerate the reaction processes, and the overall activation energy of the CH4/ CO2 reforming reaction is reduced to 205.19 kJ/mol. However, the presence of blast furnace slag provides excess oxygen into the system, induces more types and amounts of by- products, decreases the yields of CO and H2, and alters the CO/H2 ratio in the products. The effects regarding the initial ratios of gas to slag and CH4 to CO2 on reforming processes are subsequently investigated. A slag to gas ratio of 0.348 and a CH4/CO2 ratio ranging from 1.12 to 1.25 are suggested to achieve high production efficiencies and approximately equal amounts of CO and H2 in the produced syngas.

Return to Publications page