Modelling carbyne C12-ring calcium decorated for hydrogen storage

Authors

  • Luis Alberto Desales Guzmán Instituto Tecnológico de Toluca División de Estudios de Posgrado e Investigación
  • Juan Horacio Pacheco Sánchez Profesor Investigador del Instituto Tecnológico de Toluca División de Estudios de Posgrado e Investigación
  • Frank Jhonatan Isidro Ortega Instituto Tecnológico de Toluca División de Estudios de Posgrado e Investigación
  • Genoveva García Rosales Profesor Investigador del Instituto Tecnológico de Toluca División de Estudios de Posgrado e Investigación

DOI:

https://doi.org/10.31349/RevMexFis.64.634

Keywords:

Carbyne, hydrogen storage, calcium decorated, Dmol3, PW91.

Abstract

We computationally investigate the hydrogen storage properties of C12 carbyne structure decorated with one and up to six calcium (Ca) atoms adsorbed to outer surface. The calculations are carried out by density functional theory DFT with the generalized gradient approximation PW91 (Perdew and Wang) as implemented in the modeling and simulation Materials Studio software. 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 binding energy of 0.1272 eV per H2 molecule. The study is extended to a system with six calcium atoms, which can adsorb up to 36 H2 molecules. This leads to 15.87 weight percentage (wt %) for the gravimetric hydrogen storage capacity. According to these results, the calcium-coated carbyne C12 structure is a good candidate for hydrogen storage with application to fuel cells.

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Published

2018-10-31

How to Cite

[1]
L. A. Desales Guzmán, J. H. Pacheco Sánchez, F. J. Isidro Ortega, and G. García Rosales, “Modelling carbyne C12-ring calcium decorated for hydrogen storage”, Rev. Mex. Fís., vol. 64, no. 6 Nov-Dec, pp. 634–641, Oct. 2018.

Issue

Vol. 64 No. 6 Nov-Dec (2018): Revista Mexicana de Física

Section

14 Other areas in Physics

License

Authors retain copyright and grant the Revista Mexicana de Física right of first publication with the work simultaneously licensed under a CC BY-NC-ND 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.