High capacity reversible hydrogen storage in Si substituted and Li decorated C20 fullerene: Acumen from density functional theory simulations - Jaiswal, Ankita; Chakraborty, Brahmananda; Sahu, Sridhar (International journal of energy research, 2022)
Keywords: adsorption; Bonding strength; Cages; Clusters; Decoration; Density; Density functional theory; Dynamic stability; Fullerenes; gravimetric density; High temperature; Hydrogen; Hydrogen storage; Lithium; Molecular dynamics; Molecular orbitals; non‐covalent; Silicon; Storage systems; Structural integrity; Structural stability; Substitutes; Temperature; Thermal stability