| Revista: | Revista mexicana de física |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000460987 |
| ISSN: | 0035-001X |
| Autores: | Desales Guzmán, L.A1 Pacheco Sánchez, J.H1 García Rosales, G1 Isidro Ortega, F.J1 |
| Instituciones: | 1Instituto Tecnológico de Toluca, División de Estudios de Posgrado e Investigación, Metepec, Estado de México. México |
| Año: | 2018 |
| Periodo: | Nov-Dic |
| Volumen: | 64 |
| Número: | 6 |
| Paginación: | 634-641 |
| País: | México |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Analítico, teórico |
| Resumen en inglés | We computationally investigate the hydrogen storage properties of C 12 carbyne structure decorated with calcium (Ca) atoms adsorbed on its outer surface. The calculations are carried out on DFT-GGA-PW91 and DFT-GGA-PBE levels of theory as implemented in the modeling and simulation Materials Studio program. To account for the dispersion (van der Waals) interactions we also carry out calculations using DFT-D method of Grimme. Dmol 3 is used to calculate, total energies, charge density HOMO-LUMO and Mulliken population analysis. Based on these results, up to six H 2 molecules per Ca atom can be physisorbed with an average energy of 0.1890 eV (PW91) and 0.3204 (DFT-D) per H 2 molecule. This physisorption leads to 6.16 weight percentage (wt %) for the gravimetric hydrogen storage capacity. According to these results, the calcium-decorated carbyne C 12 structure is a good candidate for hydrogen storage with application to fuel cells |
| Disciplinas: | Física y astronomía |
| Palabras clave: | Física, Carbyne, Almacenamiento de hidrógeno, Calcio, Dmol13, Fisisorción |
| Keyword: | Physics, Carbyne, Hydrogen storage, Calcium, Dmol3, Physisorption |
| Texto completo: | Texto completo (Ver HTML) Texto completo (Ver PDF) |
