Controllable decomposition of CH4/CO using Fe3C catalyst and carbon structural properties: Combine experimental study with a ReaxFF simulation

Abstract

This study utilizes a two-stage method to prepare high-performance Fe3C catalysts through the continuous reduction of Fe2O3 and carburization of metallic iron. Firstly, metal iron with well-developed pores and high specific surface area is obtained through reduction, and then the target product Fe3C is synthesized through the carburization effect of CH4. The performance analysis of the catalyst shows that it has a strong gas adsorption capacity and well-developed pores and its structural and surface chemical properties have been analyzed using XRD, TEM, and XPS methods. The carbon deposition reaction of CH4 and CO on Fe3C surface is characterized by combining Reactive force field (ReaxFF) and experimental methods, and the degree of ordering of the products has been measured which indicates that CH4 is more likely to generate carbon black with a lower degree of ordering on the surface, while CO tends to generate graphite with a higher degree of ordering.