Verification of DFT‐predicted hydrogen storage capacity of VC 3 H 3 complex using molecular dynamics simulations

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