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Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions.
MedLine Citation:
PMID:  23288095     Owner:  NLM     Status:  Publisher    
Highly stable salt functional groups consisting of lithium cation and aromatic anions (C( n )H( n )N(5-n )-Li) are studied for hydrogen storage using ab initio calculations, force field development, and grand canonical Monte Carlo simulations. Second-order Møller-Plesset perturbation theory with the resolution of identity approximation calculations are calibrated at the CCSD(T)/complete basis set (CBS) level of theory. The calibrations on different types of binding sites are different, but can be used to correct the van der Waals interactions systematically. The anion and salt functional groups provide multiple binding sites. With increased number of nitrogen atoms in the aromatic anion, the number of binding sites increases but the average binding energy decreases. Among the functional groups considered, CHN(4)-Li exhibits the largest number of binding sites (14) and a weak average binding energy of 5.7 kJ mol(-1) with CCSD(T)/CBS correction. The calculated adsorption isotherms demonstrate that the introduction of the functional group significantly enhances hydrogen uptake despite relatively weak average binding energy. Therefore, it is concluded that searching for functional groups with the larger number of binding sites is another key factor for enhancing the hydrogen storage capacity, given that other conditions such as free volume and surface area are fixed.
Yingxin Sun; Huai Sun
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-5
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-4     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai, 200240, China,
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