期刊
NANO LETTERS
卷 13, 期 8, 页码 3930-3935出版社
AMER CHEMICAL SOC
DOI: 10.1021/nl4020292
关键词
Graphene; nanoscale ice formation; density functional theory; water permeation
类别
资金
- FOM (The Netherlands)
- NRF of Korea
- MEST (CASE) [2011-0031640]
- MEST (QMMRC) [R11-2008-053-01002-0]
Water inside the low-dimensional carbon structures has been considered seriously owing to fundamental interest in its flow and structures as well as its practical impact. Recently, the anomalous perfect penetration of water through graphene oxide membrane was demonstrated although the membrane was impenetrable for other liquids and even gases. The unusual auxetic behavior of graphene oxide in the presence of water was also reported. Here, on the basis of first-principles calculations, we establish atomistic models for hybrid systems composed of water and graphene oxides revealing the anomalous water behavior inside the stacked graphene oxides. We show that formation of hexagonal ice bilayer in between the flakes as well as melting transition of ice at the edges of flakes are crucial to realize the perfect water permeation stacked structures. The distance between adjacent layers that can be controlled either by oxygen reduction process or pressure is shown to determine the water flow thus highlighting a unique water dynamics in randomly connected two-dimensional spaces.
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