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Driving forces of conformational changes in single-layer graphene oxide

Driving forces of conformational changes in single-layer graphene oxide
Driving forces of conformational changes in single-layer graphene oxide
The extensive oxygen-group functionality of single-layer graphene oxide proffers useful anchor sites for chemical functionalization in the controlled formation of graphene architecture and composites. However, the physicochemical environment of graphene oxide and its single-atom thickness facilitate its ability to undergo conformational changes due to responses to its environment, whether pH, salinity, or temperature. Here, we report experimental and molecular simulations confirming the conformational changes of single-layer graphene oxide sheets from the wet or dry state. MD, PM6, and ab initio simulations of dry SLG and dry and wetted SLGO and electron microscopy imaging show marked differences in the properties of the materials that can explain variations in previously observed results for the pH dependent behavior of SLGO and electrical conductivity of chemically modified graphene-polymer composites. Understanding the physicochemical responses of graphene and graphene oxide architecture and performing selected chemistry will ultimately facilitate greater tunability of their performance.
conformation changes, graphene, pH changes, structural modeling, surface reactivity
1936-0851
3967-3973
Whitby, Raymond L. D.
2c4fef7a-ce81-44ea-842e-27dbd56ac5c4
Gun’ko, Vladimir M.
9c0dc083-30e6-4729-9bb5-e3a1b66ab0d8
Korobeinyk, Alina
357c13c7-4614-4485-8f3f-0d62e909615e
Busquets, Rosa
d3f8511d-c34e-4bf7-956c-19e4c1c5949f
Cundy, Andrew B.
994fdc96-2dce-40f4-b74b-dc638286eb08
László, Krisztina
3530ccb2-e1e2-4da8-b157-4fd9b3e1bbfc
Skubiszewska-Zięba, Jadwiga
47ee4043-5649-42d8-8b19-03cc82b39bee
Leboda, Roman
d608aa9f-62af-453f-b815-36fb434c1450
Tombácz, Etelka
d2a69dc6-8ebb-4432-a75d-a4484a3b88a0
Toth, Ildiko Y.
e83802dd-c9b5-455e-bcfe-a72c6d9d1bce
Kovacs, Krisztina
9ba86655-0147-4c6f-989d-9fc19312e603
Mikhalovsky, Sergey V.
069cc234-fe97-4055-97ed-5bec73bf8d0d
Whitby, Raymond L. D.
2c4fef7a-ce81-44ea-842e-27dbd56ac5c4
Gun’ko, Vladimir M.
9c0dc083-30e6-4729-9bb5-e3a1b66ab0d8
Korobeinyk, Alina
357c13c7-4614-4485-8f3f-0d62e909615e
Busquets, Rosa
d3f8511d-c34e-4bf7-956c-19e4c1c5949f
Cundy, Andrew B.
994fdc96-2dce-40f4-b74b-dc638286eb08
László, Krisztina
3530ccb2-e1e2-4da8-b157-4fd9b3e1bbfc
Skubiszewska-Zięba, Jadwiga
47ee4043-5649-42d8-8b19-03cc82b39bee
Leboda, Roman
d608aa9f-62af-453f-b815-36fb434c1450
Tombácz, Etelka
d2a69dc6-8ebb-4432-a75d-a4484a3b88a0
Toth, Ildiko Y.
e83802dd-c9b5-455e-bcfe-a72c6d9d1bce
Kovacs, Krisztina
9ba86655-0147-4c6f-989d-9fc19312e603
Mikhalovsky, Sergey V.
069cc234-fe97-4055-97ed-5bec73bf8d0d

Whitby, Raymond L. D., Gun’ko, Vladimir M., Korobeinyk, Alina, Busquets, Rosa, Cundy, Andrew B., László, Krisztina, Skubiszewska-Zięba, Jadwiga, Leboda, Roman, Tombácz, Etelka, Toth, Ildiko Y., Kovacs, Krisztina and Mikhalovsky, Sergey V. (2012) Driving forces of conformational changes in single-layer graphene oxide. ACS Nano, 6 (5), 3967-3973. (doi:10.1021/nn3002278).

Record type: Article

Abstract

The extensive oxygen-group functionality of single-layer graphene oxide proffers useful anchor sites for chemical functionalization in the controlled formation of graphene architecture and composites. However, the physicochemical environment of graphene oxide and its single-atom thickness facilitate its ability to undergo conformational changes due to responses to its environment, whether pH, salinity, or temperature. Here, we report experimental and molecular simulations confirming the conformational changes of single-layer graphene oxide sheets from the wet or dry state. MD, PM6, and ab initio simulations of dry SLG and dry and wetted SLGO and electron microscopy imaging show marked differences in the properties of the materials that can explain variations in previously observed results for the pH dependent behavior of SLGO and electrical conductivity of chemically modified graphene-polymer composites. Understanding the physicochemical responses of graphene and graphene oxide architecture and performing selected chemistry will ultimately facilitate greater tunability of their performance.

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More information

Published date: April 2012
Keywords: conformation changes, graphene, pH changes, structural modeling, surface reactivity
Organisations: Geochemistry

Identifiers

Local EPrints ID: 399296
URI: http://eprints.soton.ac.uk/id/eprint/399296
ISSN: 1936-0851
PURE UUID: 3bd7f0be-79a4-474f-8d76-17132adfec4c
ORCID for Andrew B. Cundy: ORCID iD orcid.org/0000-0003-4368-2569

Catalogue record

Date deposited: 10 Aug 2016 16:11
Last modified: 29 Oct 2019 01:35

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Contributors

Author: Raymond L. D. Whitby
Author: Vladimir M. Gun’ko
Author: Alina Korobeinyk
Author: Rosa Busquets
Author: Andrew B. Cundy ORCID iD
Author: Krisztina László
Author: Jadwiga Skubiszewska-Zięba
Author: Roman Leboda
Author: Etelka Tombácz
Author: Ildiko Y. Toth
Author: Krisztina Kovacs
Author: Sergey V. Mikhalovsky

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