Computational Insights into Interactions between Ca Species and α-Fe2O3 (001)

CaCl2 can be sprayed onto sinter surface, which can improve the low temperature reduction degradation index (RDI+3.15) of sinter. This has been recognized; however, there are various opinions on the inhibition mechanism of it. At the same time, the corrosion of Cl element on equipment is very serious. First-principle calculations based on density functional theory were performed to investigate the binding mechanisms of calcium species on a alpha-Fe2O3 (0 0 1) surface. This is crucial in demonstrating the role of the CaCl2 on improving the low temperature reduction degradation index. It has been determined that Cl could greatly increase the adsorption of the vacuum layer for the Ca/Fe2O3 system and the relaxation produced by adsorption made bond length decrease, bond energies increase and structure compact. Those are the main reasons that inhibiting the reduction disintegration of sinter.