Structural and energetic analysis of the hydrogen storage materials LiNH2BH3 and NaNH2BH3 from ab initio calculations
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 13Article in journal (Refereed) Published
Ammonia borane (NH3BH3) possesses many appealing properties as a hydrogen storage material; however, the release of trace amounts of borazine during the desorption process is troublesome. Recently, it was found that substitution of one of the H atoms in the NH3 group by Li or Na could significantly improve the hydrogen desorption properties. The resulting lithium amidoborane (LiNH2BH3) and sodium amidoborane (NaNH2BH3) compounds have been studied by us using density-functional theory. Specifically, we have succeeded in determining the detailed crystal structures of LiNH2BH3 and NaNH2BH3, including the atomic positions in their respective unit cells. Calculated hydrogen removal energies of the hydrogen release reactions are found to be in good agreement with the experimental trend.
Place, publisher, year, edition, pages
2009. Vol. 79, no 13
ab initio calculations, ammonium compounds, boron compounds, crystal, structure, density functional theory, desorption, hydrogen storage, lithium compounds, reaction kinetics theory, surface chemistry, augmented-wave method, n-h compounds, thermal-decomposition, ammonia-borane, algorithm
IdentifiersURN: urn:nbn:se:kth:diva-18406DOI: 10.1103/PhysRevB.79.132102ISI: 000265942800002ScopusID: 2-s2.0-65649151463OAI: oai:DiVA.org:kth-18406DiVA: diva2:336453
QC 201005252010-08-052010-08-052011-01-18Bibliographically approved