Resumo

DESALES GUZMAN, L.A.; PACHECO SANCHEZ, J.H.; GARCIA-ROSALES, G.  e  ISIDRO ORTEGA, F.J.. Modelling carbyne C₁₂-ring calcium decorated for hydrogen storage. Rev. mex. fis. [online]. 2018, vol.64, n.6, pp.634-641.  Epub 05-Nov-2019. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.64.634.

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.

Palavras-chave : Carbyne; hydrogen storage; calcium decorated; Dmol³; physisorption; 88.30.R-; 88.20.fn.

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