Hydrogen Storage by Polylithiated Molecules and Nanostructures
| dc.creator | Er, Süleyman | |
| dc.creator | de Wijs, Gilles A. | |
| dc.creator | Brocks, Geert | |
| dc.date | 2009-02-13 | |
| dc.date.accessioned | 2026-07-07T13:15:28Z | |
| dc.date.available | 2026-07-07T13:15:28Z | |
| dc.description | We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and 0.13 eV, leading to gravimetric densities of 37.8 and 40.3 weight % H. Bonding between Li and C or O is strongly polar and $\hyd$ molecules attach to the partially charged Li atoms without dissociating, which is favorable for (de)hydrogenation kinetics. CLi$_n$ and OLi$_m$ molecules can be chemically bonded to graphene sheets to hinder the aggregation of such molecules. In particular B or Be doped graphene strongly bind the molecules without seriously affecting the hydrogen binding energy. It still leads to a hydrogen storage capacity in the range 5-8.5 wt % H. | |
| dc.description | 15 pages, 3 tables, and 5 figures | |
| dc.identifier | https://arxiv.org/abs/0902.2339 | |
| dc.identifier | http://arxiv.org/abs/0902.2339 | |
| dc.identifier | J. Phys. Chem. C 113, 8997-9002 (2009) | |
| dc.identifier | doi:10.1021/jp901305h | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/230478 | |
| dc.subject | Materials Science | |
| dc.title | Hydrogen Storage by Polylithiated Molecules and Nanostructures | |
| dc.type | text |