Electronic Structure from First-Principles of LiBH(4)center dot NH(3), Sr(NH(2)BH(3))(2), and Li(2)Al(BH(4))(5)center dot 6NH(3) for Hydrogen Storage Applications
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 40, 20036-20042 p.Article in journal (Refereed) Published
A series of compounds containing boron, nitrogen, and hydrogen atoms, namely, LiBH(4)center dot NH(3), Sr(NH(2)BH(3))(2), and Li(2)Al(BH(4))(5)center dot 6NH(3), were synthesized recently, and found to be promising for hydrogen storage. We have conducted the corresponding ab initio calculations using density functional theory and analyzed the corresponding electron density as well as derived properties. Also, molecular dynamics simulations were performed to study the diffusion of hydrogen in this series of compounds. We found that despite having widely different crystal structures and difference in their chemical composition, these compounds share common features at the level of their electronic structure. Moreover, diffusion of hydrogen appears to be more favorable in LiBH(4)center dot NH(3) than in Sr(NH(2)BH(3))(2) and Li(2)Al(BH(4))(5)center dot 6NH(3).
Place, publisher, year, edition, pages
2011. Vol. 115, no 40, 20036-20042 p.
augmented-wave method, thermal-decomposition, crystal-structure, ammonia borane, amidoboranes, algorithm, chemistry, lithium, energy
IdentifiersURN: urn:nbn:se:kth:diva-46845DOI: 10.1021/jp206142fISI: 000295546100071ScopusID: 2-s2.0-80053899090OAI: oai:DiVA.org:kth-46845DiVA: diva2:454393
FunderFormasSwedish Research Council
QC 201111072011-11-072011-11-072011-11-07Bibliographically approved