First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage
2016 (English)In: International journal of hydrogen energy, ISSN 0360-3199, E-ISSN 1879-3487, Vol. 41, no 32, 14437-14446 p.Article in journal, Meeting abstract (Refereed) Published
Employing first principles density functional theory (DFT) based approach, the structure, stability and hydrogen storage efficiency of a hydrogenated hexagonal boron nitride sheet (BHNH chair conformer) functionalized by the lightest alkali metal atom Li has been explored here in details. Substituting one hydrogen atom from both B and N sides of BHNH sheet by a Li atom, we have found that Li becomes cationic and acts as a binding site to adsorb hydrogen molecules. The stability of this Li-substituted BHNH sheet has been indicated via Ab-initio Molecular Dynamics (AIMD) simulation upto 400 K. The binding energy (similar to 0.18-0.3 eV/H-2 molecule) and gravimetric density (similar to 6 wt %) (upto similar to 200 K) of the hydrogen molecules fall in the required window for practical hydrogen storage. AIMD simulation indicates complete dehydrogenation from this system occurs at similar to 400 K, thereby predicting the suitability of this system from the point of view of efficient hydrogen storage.
Place, publisher, year, edition, pages
2016. Vol. 41, no 32, 14437-14446 p.
Hydrogenated h-BN sheet, Hydrogen storage, Density functional theory, Density of states, Molecular dynamics
Condensed Matter Physics Theoretical Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-307884DOI: 10.1016/j.ijhydene.2016.02.113ISI: 000381950800053OAI: oai:DiVA.org:uu-307884DiVA: diva2:1048823
E-MRS Fall Meeting / Symposium C on Hydrogen Storage in Solids - Materials, Systems and Aplication Trends, SEP 15-18, 2015, Warsaw, POLAND