Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials

Hydrogen is considered as one of the attractive environmentally friendly materials with zero carbon emission. Hydrogen storage is still challenging for its use in various energy applications. That's why hydrogen gained more and more attention to become a major fuel of today's energy consumption. Therefore, nowadays, hydrogen storage materials are under extensive research. Herein, efforts are being devoted to design efficient systems which could be used for future hydrogen storage purposes. To this end, we have employed density functional theory (DFT) to optimize the geometries of the designed inorganic Al12N12 nanoclusters with transition metals (Fe, Co, Ni, Cu and Zn). Various positions of metal encapsulated Al12N12 are examined for efficient hydrogen adsorption. After adsorption of H-2 on late transition metals encapsulated Al12N12 nanocluster, different geometric parameters like frontier molecular orbitals, adsorption energies and nature bonding orbitals have been performed for exploring the potential of metal encapsulated for hydrogen adsorption. Moreover, molecular electrostatic potential (MEP) analysis was also performed in order to explore the different charge separation upon H-2 adsorption on metals encapsulated Al12N12 nanoclusters. Also, global indices of reactivity like ionization potential, electron affinity, electrophilic index, chemical softness and chemical hardness were also examined by using DFT. The adsorption energy results suggested encapsulation of late transition metals in Al12N12 nanocage efficiently enhancing the adsorption capability of Al12N12 for hydrogen adsorption. Results of all analysis suggested that our designed systems are efficient candidates for hydrogen adsorption. Thus, we recommended a novel kind of systems for hydrogen storage materials. Hydrogen storage is still challenging for its applications in various fields. We have employed DFT to optimize the geometries of the designed inorganic Al12N12 nanoclusters with transition metal for efficient H2 adsorption. Finally, we recommended a novel kind of systems for hydrogen storage materials.

Automated summary

Hydrogen is considered an environmentally friendly material with zero carbon emission, but its storage remains challenging and is under extensive research. Efforts have been made to design efficient systems for future hydrogen storage, with the use of density functional theory showing promising results in optimizing the geometries of nanoclusters for enhanced hydrogen adsorption.