Back to Search Start Over

Electronic properties and hydrogen storage application of designed porous nanotubes from a polyphenylene network

Authors :
Yunhui Wang
Yuzhen Liu
Xuan Chen
Ruifeng Lu
Zelin Lu
Kaiming Deng
Dewei Rao
Erjun Kan
Zhaoshun Meng
Chuanyun Xiao
Haiping Wu
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.

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