C-60-mediated hydrogen desorption in Li-N-H systems
2012 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 23, no 48, 485406- p.Article in journal (Refereed) Published
Hydrogen desorption from a LiH + NH3 mixture is very difficult due to the formation of the stable LiNH4 compound. Using cluster models and first-principles theory, we demonstrate that the C-60 molecule can in fact significantly improve the thermodynamics of ammonia-mediated hydrogen desorption from LiH due to the stabilization of the intermediate state, LiNH4. The hydrogen desorption following the path of LiNH4-C-60 -> LiNH3-C-60 + 1/2H(2) is exothermic. Molecular dynamic simulations show that this reaction can take place even at room temperature (300 K). In contrast, the stable LiNH4 compound cannot desorb hydrogen at room temperature in the absence of C-60. The introduction of C-60 also helps to restrain the NH3 gas which is poisonous in proton exchange membrane fuel cell applications.
Place, publisher, year, edition, pages
2012. Vol. 23, no 48, 485406- p.
Lithium Amide, Storage, Molecules, Density, Mechanism, H-2
Research subject SRA - Energy; SRA - E-Science (SeRC)
IdentifiersURN: urn:nbn:se:kth:diva-107604DOI: 10.1088/0957-4484/23/48/485406ISI: 000311138100026ScopusID: 2-s2.0-84869064014OAI: oai:DiVA.org:kth-107604DiVA: diva2:577049
FunderFormasSwedish Research Council
QC 201212142012-12-142012-12-142013-09-25Bibliographically approved