Change search
ReferencesLink to record
Permanent link

Direct link
Structural and energetic analysis of the hydrogen storage materials LiNH2BH3 and NaNH2BH3 from ab initio calculations
Show others and affiliations
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
Abstract [en]

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
Keyword [en]
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
URN: urn:nbn:se:kth:diva-18406DOI: 10.1103/PhysRevB.79.132102ISI: 000265942800002ScopusID: 2-s2.0-65649151463OAI: diva2:336453
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-18Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Physical Review B. Condensed Matter and Materials Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 26 hits
ReferencesLink to record
Permanent link

Direct link