𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Hydrogen uptake capacity of C2H4Sc and its ions: A density functional study

✍ Scribed by Nitin Wadnerkar; Vijayanand Kalamse; Ajay Chaudhari

Book ID
102305813
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
138 KB
Volume
31
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

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 1 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 1 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 1 is well above the target specified by Department of Energy (DOE) by 2015.

πŸ“œ SIMILAR VOLUMES

Density functional studies of the carbon
Density functional studies of the carbonium ion species CH+5, C2H+7 and C3H+9
✍ Simon J. Collins; Patrick J. O'Malley πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 447 KB

The carbonium ion structures CH: , C2 H: and C3H9+ were investigated using Hat-tree-Fock, post Hartree-Fock (MP2 ) and density functional methods (DFf). Reaction energetics calculated by DFP methods show good agreement with experimental data and are comparable with correlated levels of HF theory. Th