Fabrication and Quantification of Chromium Species by Chemical Simulations and Spectroscopic Analysis

Chromium (Cr) exists in multiple oxidation states, with Cr(III) and Cr(VI) being the most environmentally and industrially relevant due to their distinct toxicity profiles and chemical behaviour. This study presents a comprehensive method that combines chemical simulation modelling, emission spectroscopy for quantification, and the controlled laboratory production of Cr species. Key findings include that acid digestion effectively extracted the Cr(III) and total Cr species, while thermodynamic modelling forecasted their stability and speciation under various environmental conditions. Thematic analysis indicates that the current quantification of Cr species is still in early development and remains centralized. Mineralogical and surface investigations showed that samples 1 and 2 have a BET surface area below 1 m²/g, whereas samples 3 and 4 exceed this. All samples are crystalline, with approximately 54.3 weight percent Cr₂O₃, 7.3 weight percent SiO₂, 17.75 weight percent of MgO, and 8.3 weight percent Al₂O₃, suggesting Al and Fe²⁺ replacement of Cr in the spinel structure. Computational fluid dynamics (CFD) modelling revealed that longer residence times are necessary for higher Cr metallization under H₂-CH₄-reducing conditions, and accurately predicted carbon deposition on pellets. These results demonstrate that CFD can optimize the H₂:CH₄ ratio to minimize carbon deposition and enhance gas transport to reaction sites.