Modelling carbyne C12-ring calcium decorated for hydrogen storage

• L.A. Dasales-Guzmán ^[1] ; J.H. Pacheco Sánchez ^[1] ; G. García-Rosales ^[1] ; F.J. Isidro Ortega ^[1]
  1. [1] Instituto Tecnológico de Toluca

     Instituto Tecnológico de Toluca

     México

     
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 64, Nº. 6, 2018, págs. 634-641
• Idioma: inglés
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• Resumen

  • 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.