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Hydrogen dissociation on diene-functionalized carbon nanotubes.
MedLine Citation:
PMID:  22872416     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Chemical functionalization of a zigzag carbon nanotube (CNT) with 1, 3-cyclohexadiene (CHD), previously reported by experimentalists, has been investigated in the present study using density functional theory in terms of energetic, geometric, and electronic properties. Then, the thermodynamic and kinetic feasibility of H(2) dissociation on the pristine and functionalized CNTs have been compared. The dissociation energy of the H(2) molecule on the pristine and functionalized CNT has been calculated to be about -1.00 and -1.55 eV, while the barrier energy is found to be about 3.70 and 3.51 eV, respectively. Therefore, H(2) dissociation is thermodynamically more favorable on the CNT-CHD system than on the pristine tube, while the favorability of the dissociation on the pristine tube is higher in term of kinetics.
Authors:
Javad Beheshtian; Ali Ahmadi Peyghan; Zargham Bagheri
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-8-8
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Aug 
Date Detail:
Created Date:  2012-8-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran, Iran.
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