Hydrogen Storage on Calcium-Coated Toroidal Carbon Nanostructure C120 modeled with Density Functional Theory
Ab initio density functional calculations are performed for a toroidal carbon C 120 nanostructure doped with one to ten calcium atoms bonded to its outer surface. The calculations are based on DFT with the generalized gradient approximation PW91 (Perdew and Wang) as implemented in the Materials Stud...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2013 |
| País: | México |
| Institución: | Universidad Autónoma Metropolitana |
| Repositorio: | Redalyc-UAM |
| OAI Identifier: | oai:redalyc.org:57030970021 |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=57030970021 |
| Access Level: | acceso abierto |
| Palabra clave: | Física, Astronomía y Matemáticas Hydrogen storage toroidal carbon nanostructure density functional theory calculation |
| Sumario: | Ab initio density functional calculations are performed for a toroidal carbon C 120 nanostructure doped with one to ten calcium atoms bonded to its outer surface. The calculations are based on DFT with the generalized gradient approximation PW91 (Perdew and Wang) as implemented in the Materials Studio v.4.3 code. Dmol 3 module is used to calculate, among others, total energies, charge density, HOMO- LUMO and Mulliken population analysis. Based on these results, it is possible to propose that a single Ca atom is able to adsorb up to 6 H 2 molecules. The study is extended for a system with ten Ca atoms, which can adsorb up to 60 H 2 molecules. This leads to 6.16 weight percentage for the gravimetric hydrogen storage capacity which fulfills the US Department of Energy (DOE) target (6 wt%) for onboard hydrogen storage systems for the year 2010. Accordingly, the calcium-coated toroidal carbon C 120 nanostructure is a good quality candidate for H 2 storage with higher adsorption energy than on pristine carbon nanotorus. |
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