Alkali metals decorated silicon clusters (SinMn, n = 6, 10; M = Li, Na) as potential hydrogen storage materials: A DFT study

• Published in: International journal of hydrogen energy Vol. 47; no. 3; pp. 1775 - 1789
• Main Authors: Jaiswal, Ankita, Sahoo, Rakesh K., Ray, Shakti S., Sahu, Sridhar
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 08.01.2022
• Subjects: Density functional theory (DFT); Electronic structure; Gravimetric density; Hydrogen storage; QTAIM; Silicon clusters; Hydrogen storage; Silicon clusters; Electronic structure; DFT; HOMO; LUMO; ADMP; DOS; PDOS; Density functional theory (DFT); QTAIM; Gravimetric density

In this article, we have studied hydrogen storage properties of alkali-metal decorated silicon clusters (SinMn, n = 6, 10; M = Li, Na) using density functional theory (DFT). The electronic structure, stability and bonding properties of both bare and hydrogen adsorbed clusters are studied and verifie...