Document Detail

C(60)-mediated hydrogen desorption in Li-N-H systems.
MedLine Citation:
PMID:  23138595     Owner:  NLM     Status:  Publisher    
Hydrogen desorption from a LiH + NH(3) mixture is very difficult due to the formation of the stable LiNH(4) 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, LiNH(4). The hydrogen desorption following the path of LiNH(4)-C(60) → LiNH(3)-[Formula: see text] is exothermic. Molecular dynamic simulations show that this reaction can take place even at room temperature (300 K). In contrast, the stable LiNH(4) compound cannot desorb hydrogen at room temperature in the absence of C(60). The introduction of C(60) also helps to restrain the NH(3) gas which is poisonous in proton exchange membrane fuel cell applications.
Zhao Qian; Sa Li; Biswarup Pathak; C Moysés Araújo; Rajeev Ahuja; Puru Jena
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-09
Journal Detail:
Title:  Nanotechnology     Volume:  23     ISSN:  1361-6528     ISO Abbreviation:  Nanotechnology     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-9     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101241272     Medline TA:  Nanotechnology     Country:  -    
Other Details:
Languages:  ENG     Pagination:  485406     Citation Subset:  -    
KTH Royal Institute of Technology, Department of Materials Science and Engineering, Applied Materials Physics, SE-100 44 Stockholm, Sweden. Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.
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