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- W2156332014 abstract "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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010" @default.
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- W2156332014 date "2010-01-15" @default.
- W2156332014 modified "2023-10-18" @default.
- W2156332014 title "Hydrogen uptake capacity of C2H4Sc and its ions: A density functional study" @default.
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- W2156332014 doi "https://doi.org/10.1002/jcc.21449" @default.
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