Computational Studies to Explore the Role of Ni-Decorated Nanocages Comprising p-block Elements for CO2 Sequestration

The deteriorating environmental conditions worldwide require research initiatives to develop mitigation strategies and sophisticated techniques to detect, store, capture, and utilize greenhouse gases such as CO₂ to counter unprecedented global warming. The current study employs density function theory (DFT) to explore the implementation of four p-block elements, namely Boron (B), Aluminium (Al), Nitrogen (N), and Phosphorus (P) in X₁₂Y₁₂ nanocages, where X and Y represent B/Al and N/P, respectively, for adsorbing CO₂. The results reveal unfavorable and endothermic adsorption energies (E_ads) ranging from 0.59 to 1.51 kJ/mol for CO₂ adsorption on these nanocages. However, incorporating Ni onto these nanoclusters drastically improved the adsorption of CO₂, with high exothermic adsorption energies ranging from −12.05 to −117.70 kJ/mol. Several other properties, such as molecular electrostatic potential, dipole moment, natural bonding orbital charge, density of states, and global reactivity signifiers, support using Ni-decorated nanoclusters to favorably absorb CO₂. Our results show that Ni-decorated B₁₂N₁₂ with the highest E_ads of −117.70 kJ/mol for CO₂ adsorption, offers a promising avenue to be explored further in experimental studies for absorbing CO₂ and developing alternate mitigation strategies to curb climate change.