2024-03-28T14:37:04Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/522082022-04-19T20:47:11Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310
UVaDOC
author
Caviedes Velasco, David
author
Cabria Álvaro, Iván
2022-03-01T09:31:40Z
2022-03-01T09:31:40Z
2022
International Journal of Hydrogen Energy, 2022, vol. 47, n. 23. p. 11916-11928
0360-3199
https://uvadoc.uva.es/handle/10324/52208
10.1016/j.ijhydene.2022.01.229
Grand Canonical Monte Carlo, GCMC, simulations are used to study the gravimetric and volumetric hydrogen storage capacities of different carbon nanopores shapes: Slit-shaped, nanotubes and torusenes at room temperature, 298.15 K, and at pressures between 0.1 and 35 MPa, and for pore diameter or width between 4 and 15 Å. The influence of the pore shape or curvature on the storage capacities as a function of pressure, temperature and pore diameter is investigated and analyzed. A large curvature of the pores means, in general, an increase of the storage capacities of the pores. While torusenes and nanotubes have surfaces with more curvature than the slit-shaped planar pores, their capacities are lower than those of the slit-shaped pores, according to the present GCMC simulations. Torusene, a less studied carbon nanostructure, has two radii or curvatures, but their storage capacities are similar or lower than those of nanotubes, which have only one radius or curvature. The goal is to obtain qualitative and quantitative relationships between the structure of porous materials and the hydrogen storage capacities, in particular or especially the relationship between shape and width of the pores and the hydrogen storage capacities of carbon-based porous materials.
eng
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Grand Canonical Monte Carlo simulations of the hydrogen storage capacities of slit-shaped pores, nanotubes and torusenes
info:eu-repo/semantics/article
URL
https://uvadoc.uva.es/bitstream/10324/52208/1/Grand-Canonical-Monte-Carlo-simulations.pdf
File
MD5
23ba58e2a5609c384d6949552d58b5d9
2651283
application/pdf
Grand-Canonical-Monte-Carlo-simulations.pdf