Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application

• Published in: Structural chemistry 2024-04, Vol.35 (2), p.681-690
• Main Authors: Duraisamy, Parimala devi, S, Prince Makarios Paul, Gopalan, Praveena, Angamuthu, Abiram
• Format: Article
• Language: English
• Subjects: Adsorption; Alkaline earth metals; Calcium; Chemistry; Chemistry and Materials Science; Clusters; Computer Applications in Chemistry; Decoration; Density functional theory; Hydrogen storage materials; Magnesium; Molecular dynamics; Physical Chemistry; Room temperature; Sodium; Storage capacity; Theoretical and Computational Chemistry
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-023-02226-9

The potential of B 20 cluster decorated with alkali metals (AM = Li, Na, and K) and alkaline earth metals (AEM = Ca, Mg, and Be) to adsorb hydrogen molecules is investigated using density functional theory (DFT). The Bader’s topological parameters suggest the presence of non-bonded interaction between the bare structures and H 2 molecules. Global reactivity descriptor values confirm that the structures remain stable even after the adsorption of H 2 molecules. The results indicate that Na adorned B 20 (B 20 Na 2 ) can store up to 12H 2 molecules, with a hydrogen storage capacity of 8.33 wt% and an average adsorption energy is 0.127 eV/H 2 . The findings suggest that B 20 cluster decorated with AM and AEM have the ability to be a promising hydrogen storage material. Additionally, to gain insights into the adsorption and desorption behaviors of H 2 molecules, ADMP molecular dynamics simulations methods were performed at room temperatures.