Modelling carbyne C12-ring calcium decorated for hydrogen storage
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| Format: | Artículo científico |
| Langue: | en |
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Sociedad Mexicana de Física A.C.
2018
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| _version_ | 1876430073198804992 |
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| author | L. A. Desales Guzman |
| author_facet | L. A. Desales Guzman |
| contents | Modelling carbyne C12-ring calcium decorated for hydrogen storage L. A. Desales Guzman J. H. Pacheco Sanchez G. García-Rosales F. J. Isidro Ortega Física, Astronomía y Matemáticas Dmol3 Carbyne physisorption hydrogen storage calcium decorated We computationally investigate the hydrogen storage properties of C12 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. Dmol3 is used to calculate, total energies, charge density HOMO-LUMO and Mulliken population analysis. Based on these results, up to six H2 molecules per Ca atom can be physisorbed with an average energy of 0.1890 eV (PW91) and 0.3204 (DFT-D) per H2 molecule. This physisorption leads to 6.16 weight percentage (wt %) for the gravimetric hydrogen storage capacity. According to these results, the calcium-decorated carbyne C12 structure is a good candidate for hydrogen storage with application to fuel cells. 2018 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57082916014 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.6 Vol.64 |
| format | Artículo científico |
| id | redalyc_57082916014 |
| institution | Redalyc |
| language | en |
| publishDate | 2018 |
| publisher | Sociedad Mexicana de Física A.C. |
| spellingShingle | Modelling carbyne C12-ring calcium decorated for hydrogen storage L. A. Desales Guzman Física, Astronomía y Matemáticas Dmol3 Carbyne physisorption hydrogen storage calcium decorated Modelling carbyne C12-ring calcium decorated for hydrogen storage L. A. Desales Guzman J. H. Pacheco Sanchez G. García-Rosales F. J. Isidro Ortega Física, Astronomía y Matemáticas Dmol3 Carbyne physisorption hydrogen storage calcium decorated We computationally investigate the hydrogen storage properties of C12 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. Dmol3 is used to calculate, total energies, charge density HOMO-LUMO and Mulliken population analysis. Based on these results, up to six H2 molecules per Ca atom can be physisorbed with an average energy of 0.1890 eV (PW91) and 0.3204 (DFT-D) per H2 molecule. This physisorption leads to 6.16 weight percentage (wt %) for the gravimetric hydrogen storage capacity. According to these results, the calcium-decorated carbyne C12 structure is a good candidate for hydrogen storage with application to fuel cells. 2018 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57082916014 en http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.6 Vol.64 |
| title | Modelling carbyne C12-ring calcium decorated for hydrogen storage |
| topic | Física, Astronomía y Matemáticas Dmol3 Carbyne physisorption hydrogen storage calcium decorated |
| url | https://www.redalyc.org/articulo.oa?id=57082916014 |