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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 VC3H3 complex. Stability of bare and H2 molecules adsorbed V-capped VC3H3 complex is verified using DFT and MP4 method. Thermo-chemistry calculations are carried out to estimate the Gibbs free corrected averaged H2 adsorption energy which reveals whether H2 adsorption on V-capped VC3H3 complex is energetically favorable, at different temperatures. We use different exchange and correlation functionals employed in DFT to see their effect on H2 adsorption energy. Molecular dynamic (MD) simulations are performed to confirm whether this complex adsorbs H2 molecules at a finite temperature. We elucidate the correlation between H2 adsorption energy obtained from density functional calculations and retaining number of H2 molecules on VC3H3 complex during MDs simulations at various temperatures. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 [ABSTRACT FROM AUTHOR]

We report the gravimetric hydrogen uptake capacity of C2H4Sc complex and isoelectronic ions using Density Functional Theory. We predict that C2H4Sc+ can bind maximum seven hydrogen molecules in dihydrogen form giving gravimetric uptake capacity of 16.2 wt %, larger by about 2 and 4 wt % than the neutral and anion, respectively. We also found that the interaction of hydrogen molecules with C2H4Sc+ ion is characteristically different than that with neutral and anion. Vibrational spectroscopic study reveals that C2H4Sc and isoelectronic ions are quantum mechanically stable with their characteristic change in respective identified mode. The large gravimetric H2 uptake capacity of C2H4Sc+ is well above the target specified by Department of Energy (DOE) by 2015. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 [ABSTRACT FROM AUTHOR]