Developing innovative PVA@TiO2-based adsorbents for CO2 capture via multiple metal oxide dopants for sustainable development

Capturing carbon dioxide (CO2) is an essential tactic in the battle against global warming. Through the use of this advanced technology, CO2 emissions from multiple sources will be drawn in and converted to energy, helping to reduce global warming. In order to do this, new sorbents were created in this study by adding ZnO, CuO, and rGO nanofillers to a PVA@TiO2 system, resulting in hybrids which include PVA@TiO2@ZnO (PTZ), PVA@TiO2@CuO (PTC), and PVA@TiO2@rGO (PTG). The CO2 capture capabilities of edesigned PTZ, PTC, and PTG sorbents were investigated, in addition to the density functional theory (DFT), HOMO/LUMO band gap, molecular electrostatic potential (MESP), theoretical infrared (IR) spectra, HOMO–LUMO orbitals, density of states (DOS), and total
dipole moment (TDM), Fukui index f-j charge distribution via Mulliken and Hirshfeld charge calculations.Overall reactivity parameters, MESP, and band gap outcomes suggested that PTZ and PTC are highly reactive substances for adsorption and/or capture, as well as confirming and/or defining the effect of hybridization.Similarly, the Fukui function investigation proved that committed PTZ adsorbents are more efficient owing to the high reactivity and stability of radical –O– atoms in metal oxide. In this regard, the smallest values of composite adsorption energy were obtained for PTZ composition (0.0850 a.u.) and PTC composite (0.0979 a.u.), indicating
that these two systems are the most sensitive and selective for CO2 collection. The PTZ is the more stable
component, with the interaction being endothermic. Our research paves the way for promising new directions in
the future when it comes to developing novel sorbents that can effectively capture CO2.