Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage
Abstract
We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10 A without clustering of the Ca atoms, and up to six H2 molecules can bind to a Ca atom with a binding energy of ~0.2 eV/H2. A Ca-decorated zigzag graphene nanoribbon (ZGNR) can reach the gravimetric capacity of ~5 wt % hydrogen. We also consider various edge geometries of the graphene for Ca dispersion.
- Publication:
-
Nano Letters
- Pub Date:
- March 2010
- DOI:
- 10.1021/nl902822s
- arXiv:
- arXiv:1002.1677
- Bibcode:
- 2010NanoL..10..793L
- Keywords:
-
- Condensed Matter - Materials Science
- E-Print:
- 15 pages, 4 figures. Accepted for publication in Nano Letters