Strain induced lithium functionalized graphane as a high capacity hydrogen storage material

• Published in: Applied physics letters Vol. 101; no. 10; p. 103907
• Main Authors: Hussain, Tanveer, De Sarkar, Abir, Ahuja, Rajeev
• Format: Journal Article
• Language: English
• Published: 03.09.2012
• Subjects: Adsorption energies; Cohesive energies; Density; Doping; Doping concentration; Electronic structure; First-principles density functional theory; Functionalized; Gravimetric density; High capacity; Hydrogen storage; Hydrogen storage capacities; Hydrogen storage materials; Lithium; Molecular dynamics; Molecular dynamics simulations; Stability; Strain; Strain effect
• ISSN: 0003-6951; 1077-3118; 1077-3118
• DOI: 10.1063/1.4751249

Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane have been investigated by state-of-the-art first principles density functional theory. Molecular dynamics simulations have confirmed the stability of Li on graphane sheet when it is subject to 10% of tensile strain. Under biaxial asymmetric strain, the binding energy of Li of graphane (CH) sheet increases by 52% with respect to its bulk’s cohesive energy. With 25% doping concentration of Li on CH sheet, the gravimetric density of hydrogen storage is found to reach up to 12.12 wt. %. The adsorption energies of H2 are found to be within the range of practical H2 storage applications.