Rational Investigation of Si@Ferric Oxide As a Modified Polymorph Cluster: TD-DFT Absorbance and CO2 Adsorption Annealing

Density functional calculations applied to structural, electronic, and dynamic properties of ferric oxide and its modified Si doping system were explored in detail using the generalized gradient approximation imported in Cambridge Serial Total Energy Package (CASTEP) module. Crystal structures of the studied systems were optimized, and the polymorph prediction of the most organized cluster, identified with a specific space group, was estimated. Significant polymorph clusters were validated using calculated parameters such as energy, density, acceptance rate in the space group, and temperature. Molecular dynamics simulation was performed to support the stability conditions on the material surface. TD-DFT approach was conducted to understand the several electronic transitions inside the designed ferrite and silico-ferrite systems that demonstrated exceptional sensitivity to visible light. Molecular dynamic CO2-adsorption models were studied to visualize the behavior of the adsorbed CO2 molecules on the surface of Fe2O3 and Si@Fe2O3 with planes (0 0 1), in connection with the corrected parameter of basis set superposition error (BSSE). The adsorption annealing study exhibited the best non-covalent interactions between the adsorbed molecules and the surface of the designed systems.