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Verification of DFT‐predicted hydrogen storage capacity of VC 3 H 3 complex using molecular dynamics simulations
Author(s) -
Wadnerkar Nitin,
Kalamse Vijayanand,
Lee ShyiLong,
Chaudhari Ajay
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21955
Subject(s) - density functional theory , adsorption , molecular dynamics , chemistry , molecule , perturbation theory (quantum mechanics) , hydrogen storage , gibbs free energy , thermodynamics , hydrogen molecule , computational chemistry , hydrogen , physics , quantum mechanics , organic chemistry
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