First-principles modeling of water permeation through periodically porous graphene derivatives.
Covalent triazine framework (CTF)
Density functional theory (DFT)
Hydrogen bonding
Nanoporous membrane
Polyphenylene superhoneycomb network (PSN)
Porous graphene
Water permeation
Journal
Journal of colloid and interface science
ISSN: 1095-7103
Titre abrégé: J Colloid Interface Sci
Pays: United States
ID NLM: 0043125
Informations de publication
Date de publication:
07 Mar 2019
07 Mar 2019
Historique:
received:
22
10
2018
revised:
27
11
2018
accepted:
28
11
2018
pubmed:
12
12
2018
medline:
12
12
2018
entrez:
12
12
2018
Statut:
ppublish
Résumé
Polyphenylene superhoneycomb network (PSN) and covalent triazine framework (CTF) are experimentally realized periodically porous graphene derivatives. Such ultrathin layers with homogeneously distributed pores of controllable sizes are highly desirable for applications in molecular separations such as water purification. The permeation energy barrier is expected to be a function of not only the pore size, but also the specific permeation trajectory as determined by hydrogen bonding interactions at the water-pore interface. Here, we report a detailed first-principles study of permeation of a single H
Identifiants
pubmed: 30530034
pii: S0021-9797(18)31428-0
doi: 10.1016/j.jcis.2018.11.106
pii:
doi:
Types de publication
Journal Article
Langues
eng
Pagination
367-376Informations de copyright
Copyright © 2018 Elsevier Inc. All rights reserved.