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Verification of DFT-predicted hydrogen storage capacity of VC(3) H(3) complex using molecular dynamics simulations.
MedLine Citation:
PMID:  21997892     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Density functional theory (DFT) and Fourth-order Möller-Plesset (MP4) perturbation theory calculations are performed to examine the possibility of hydrogen storage in V-capped VC(3) H(3) complex. Stability of bare and H(2) molecules adsorbed V-capped VC(3) H(3) complex is verified using DFT and MP4 method. Thermo-chemistry calculations are carried out to estimate the Gibbs free corrected averaged H(2) adsorption energy which reveals whether H(2) adsorption on V-capped VC(3) H(3) complex is energetically favorable, at different temperatures. We use different exchange and correlation functionals employed in DFT to see their effect on H(2) adsorption energy. Molecular dynamic (MD) simulations are performed to confirm whether this complex adsorbs H(2) molecules at a finite temperature. We elucidate the correlation between H(2) adsorption energy obtained from density functional calculations and retaining number of H(2) molecules on VC(3) H(3) complex during MDs simulations at various temperatures. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011.
Authors:
Nitin Wadnerkar; Vijayanand Kalamse; Shyi-Long Lee; Ajay Chaudhari
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-10-14
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  -     Publication Date:  2011 Oct 
Date Detail:
Created Date:  2011-10-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2011 Wiley Periodicals, Inc.
Affiliation:
School of Physical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, Maharashtra 431606, India.
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