Hydrogen storage in polylithiated BC3 monolayer sheet

• Published in: Solid state communications Vol. 170; pp. 39 - 43
• Main Authors: Li, Yunguo, Hussain, Tanveer, De Sarkar, Abir, Ahuja, Rajeev
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.09.2013; Elsevier
• Subjects: A. Nanosheet; Alternative fuels. Production and utilization; Applied sciences; B. Polylithiation; C. Solid state surfaces; D. Hydrogen storage; Energy; Exact sciences and technology; Fuels; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik; Hydrogen; Hydrogen storage; Nanosheet; Physics with spec. in Atomic, Molecular and Condensed Matter Physics; Polylithiation; A. Nanosheet; B. Polylithiation; C. Solid state surfaces; D. Hydrogen storage; Ultrathin films; Nanoplate; Hydrogen storage; Structure stability; Molecular dynamics method; Boron carbide; Charge density; Electronic structure; Adsorption; Lithiation; Binding energy; Density functional method
• ISSN: 0038-1098; 1879-2766; 1879-2766
• DOI: 10.1016/j.ssc.2013.07.016

We perform a detailed study on the stability, electronic structure and hydrogen storage capacity of polylithiated (CLi3 functionalized) boron carbide (BC3) monolayer sheet using first-principles calculations. The binding of the CLi3 radical to the boron carbide (BC3) monolayer sheet is found to be large enough to ensure its uniform distribution without any clustering. The structural stability has been confirmed by molecular dynamics. Each lithium atom is able to accommodate 4H2 molecules with an average binding energy of 0.21eV, which is suitable for reversible H2 adsorption/desorption at ambient temperatures. The uptake of H2 is found to reach up to 9.83wt% in polylithiated BC3 monolayer sheet. •The stable polylithiated (CLi3 functionalized) boron carbide (BC3) monolayer sheet was revealed.•The binding of the CLi3 radical to the boron carbide (BC3) monolayer sheet is strong enough to avoid any clustering.•Each lithium atom can accommodate 4H2 molecules with an average binding energy of 0.21eV.•The uptake of H2 is found to reach up to 9.83wt% in polylithiated BC3 monolayer sheet.