Positive Catalytic Effect and Mechanism of Iron on the Gasification Reactivity of Coke using Thermogravimetry and Density Functional Theory

The catalytic gasification characteristics and kinetics of metallurgical coke by iron were investigated non-isothermal thermogravimetry using volumetric (VM), unreacted core (URCM), random pore (RPM) models. Density functional theory (DFT) calculations used to analyse the interaction mechanism CO2 on catalyst surface. Carbon conversion curves shifted a lower-temperature zone upon addition, indicating strong effect carbon gasification. Kinetic analysis showed that RPM described better than VM URCM, with an activation energy 197.1–218.1 kJ/mol. DFT indicated molecules parallel crystal surface can easily interact Three stable adsorption configurations energies −0.59, −0.62, −0.78 eV obtained. In Löwdin population analysis, C atom acts as major electron acceptor from Fe. O orbitals overlap Fe 3d, 4s, 4p, stronger hybridisation demonstrating (001) activate CO2.