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Electronic properties and hydrogen storage application of designed porous nanotubes from a polyphenylene network
- Source :
- International Journal of Hydrogen Energy. 39:18966-18975
- Publication Year :
- 2014
- Publisher :
- Elsevier BV, 2014.
-
Abstract
- Based on a polyphenylene network, a series of porous graphene nanotubes (PGNTs) are created and optimised via density functional theory calculations. The calculated band dispersion of the two-dimensional porous graphene can be tuned by rolling it into nanotube form. To explore the energy application of PGNTs, we studied H2 adsorptions on metal (Li, Ca, and Na) decorated structures of PGNTs as well as B-substituted PGNTs. The results indicate that both the curvature effect and B substitution can strengthen the metal binding and prevent the metal atoms from clustering. Particularly for H2 adsorption, modification of the electronic property by the curvature effect is beneficial to provide more accessible space, leading to much higher adsorption energies of H2 on PGNTs than that on planar porous graphene, which is promising for the practical application of hydrogen storage. Copyright © 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
- Subjects :
- Nanotube
Materials science
Renewable Energy, Sustainability and the Environment
Energy Engineering and Power Technology
Nanotechnology
Condensed Matter Physics
Metal
Hydrogen storage
Fuel Technology
Adsorption
Chemical engineering
visual_art
Hydrogen fuel
visual_art.visual_art_medium
Density functional theory
Dispersion (chemistry)
Porosity
Subjects
Details
- ISSN :
- 03603199
- Volume :
- 39
- Database :
- OpenAIRE
- Journal :
- International Journal of Hydrogen Energy
- Accession number :
- edsair.doi...........02e92266bd18359b4f53c4862b7c487f
- Full Text :
- https://doi.org/10.1016/j.ijhydene.2014.09.112