The hydrogen storage capacity of C(3)Ti and C(3)Ti(+) complex was studied using second order Møller-Plesset (MP2) and density functional theory (DFT) methods with different exchange and correlation functionals. Four and five H(2) molecules can be adsorbed on C(3)Ti and C(3)Ti(+) complex respectively at all the levels of theory used. This corresponds to the… (More)

Density functional and MP2 calculations were used study the molecular hydrogen adsorption on C<inf>2</inf>H<inf>4</inf>Ti, C<inf>2</inf>H<inf>4</inf>Li<inf>2</inf> complexes and their charged state. The dependence of H<inf>2</inf> adsorption energy on the computational methods was studied. Thermo-chemistry calculations were performed to see whether… (More)

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… (More)

We report the gravimetric hydrogen uptake capacity of C(2)H(4)Sc complex and isoelectronic ions using Density Functional Theory. We predict that C(2)H(4)Sc(+) 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… (More)