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Hydrogen uptake capacity of C 2 H 4 Sc and its ions: A density functional study
Author(s) -
Wadnerkar Nitin,
Kalamse Vijayanand,
Chaudhari Ajay
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21449
Subject(s) - gravimetric analysis , ion , chemistry , molecule , hydrogen , density functional theory , hydrogen storage , computational chemistry , organic chemistry
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