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

Abstract 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 CO 2 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 X 12 Y 12 nanocages, where X and Y represent B/Al and N/P, respectively, for adsorbing CO 2 . The results reveal unfavorable and endothermic adsorption energies ( E ads ) ranging from 0.59 to 1.51 kJ/mol for CO 2 adsorption on these nanocages. However, incorporating Ni onto these nanoclusters drastically improved the adsorption of CO 2 , 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 CO 2 . Our results show that Ni‐decorated B 12 N 12 with the highest E ads of −117.70 kJ/mol for CO 2 adsorption, offers a promising avenue to be explored further in experimental studies for absorbing CO 2 and developing alternate mitigation strategies to curb climate change.