title: Hydrogen uptake capacity of C2H4Sc and its ions: a density functional study.
abstract: 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 the interaction of hydrogen molecules with C(2)H(4)Sc(+) ion is characteristically different than that with neutral and anion. Vibrational spectroscopic study reveals that C(2)H(4)Sc and isoelectronic ions are quantum mechanically stable with their characteristic change in respective identified mode. The large gravimetric H(2) uptake capacity of C(2)H(4)Sc(+) is well above the target specified by Department of Energy (DOE) by 2015.
authors.affiliation: School of Physical Sciences, S. R. T. M. University, Nanded-431 606, India.
authors.forename: Nitin
authors.initials: N
authors.lastname: Wadnerkar
authors.forename: Vijayanand
authors.initials: V
authors.lastname: Kalamse
authors.forename: Ajay
authors.initials: A
authors.lastname: Chaudhari
mesh_terms: D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D008956:Models, Chemical; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012538:Scandium / Q000737:chemistry*
chemical_list: D007477:Ions; D009942:Organometallic Compounds; D006859:Hydrogen; D012538:Scandium