Staggered structural dynamic-mediated selective adsorption of H2O/D2O on flexible graphene oxide nanosheets

Ryusuke Futamura, Taku Iiyama, Takahiro Ueda, Patrick A. Bonnaud, François-Xavier Coudert, Ayumi Furuse, Hideki Tanaka, Roland J. -M. Pellenq and Katsumi Kaneko ()
Additional contact information
Ryusuke Futamura: Shinshu University
Taku Iiyama: Shinshu University
Takahiro Ueda: Osaka University
Patrick A. Bonnaud: Tohoku University
François-Xavier Coudert: PSL University, CNRS, Institut de Recherche de Chimie Paris
Ayumi Furuse: Shinshu University
Hideki Tanaka: Shinshu University
Roland J. -M. Pellenq: CNRS and the University of Montpellier
Katsumi Kaneko: Shinshu University

Nature Communications, 2024, vol. 15, issue 1, 1-12

Abstract: Abstract Graphene oxide (GO) is the one of the most promising family of materials as atomically thin membranes for water-related molecular separation technologies due to its amphipathic nature and layered structure. Here, we show important aspects of GO on water adsorption from molecular dynamics (MD) simulations, in-situ X-ray diffraction (XRD) measurements, and ex-situ nuclear magnetic resonance (NMR) measurements. Although the MD simulations for GO and the reduced GO models revealed that the flexibility of the interlayer spacing could be attributed to the oxygen-functional groups of GO, the ultra-large GO model cannot well explain the observed swelling of GO from XRD experiments. Our MD simulations propose a realistic GO interlayer structure constructed by staggered stacking of flexible GO sheets, which can explain very well the swelling nature upon water adsorption. The transmission electron microscopic (TEM) observation also supports the non-regular staggered stacking structure of GO. Furthermore, we demonstrate the existence of the two distinct types of adsorbed water molecules in the staggered stacking: water bonded with hydrophilic functional groups and “free” mobile water. Finally, we show that the staggered stacking of GO plays a crucial role in H/D isotopic recognition in water adsorption, as well as the high mobility of water molecules.

Date: 2024
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/s41467-024-47838-9 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-47838-9

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-024-47838-9

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().