Structure and chemistry of graphene oxide in liquid water from first principles

Graphene oxide holds great promise for water purification applications, though its chemical reactivity in water is yet to be clarified. Here the authors show by first principles molecular dynamics that graphene oxide structures with correlated functional groups and regions of pristine graphene are t...

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Main Authors:	Félix Mouhat, François-Xavier Coudert, Marie-Laure Bocquet
Format:	Article
Language:	English
Published:	Nature Publishing Group 2020-03-01
Series:	Nature Communications
Online Access:	https://doi.org/10.1038/s41467-020-15381-y

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spelling	doaj-75b4d9f1a85a46b8a14e9614e9bb5e992021-05-11T08:17:19ZengNature Publishing GroupNature Communications2041-17232020-03-011111910.1038/s41467-020-15381-yStructure and chemistry of graphene oxide in liquid water from first principlesFélix Mouhat0François-Xavier Coudert1Marie-Laure Bocquet2PASTEUR, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRSChimie ParisTech, PSL University, CNRS, Institut de Recherche de Chimie ParisPASTEUR, Département de Chimie, École Normale Supérieure, PSL University, Sorbonne Université, CNRSGraphene oxide holds great promise for water purification applications, though its chemical reactivity in water is yet to be clarified. Here the authors show by first principles molecular dynamics that graphene oxide structures with correlated functional groups and regions of pristine graphene are the most stable in liquid water.https://doi.org/10.1038/s41467-020-15381-y
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Félix Mouhat François-Xavier Coudert Marie-Laure Bocquet
spellingShingle	Félix Mouhat François-Xavier Coudert Marie-Laure Bocquet Structure and chemistry of graphene oxide in liquid water from first principles Nature Communications
author_facet	Félix Mouhat François-Xavier Coudert Marie-Laure Bocquet
author_sort	Félix Mouhat
title	Structure and chemistry of graphene oxide in liquid water from first principles
title_short	Structure and chemistry of graphene oxide in liquid water from first principles
title_full	Structure and chemistry of graphene oxide in liquid water from first principles
title_fullStr	Structure and chemistry of graphene oxide in liquid water from first principles
title_full_unstemmed	Structure and chemistry of graphene oxide in liquid water from first principles
title_sort	structure and chemistry of graphene oxide in liquid water from first principles
publisher	Nature Publishing Group
series	Nature Communications
issn	2041-1723
publishDate	2020-03-01
description	Graphene oxide holds great promise for water purification applications, though its chemical reactivity in water is yet to be clarified. Here the authors show by first principles molecular dynamics that graphene oxide structures with correlated functional groups and regions of pristine graphene are the most stable in liquid water.
url	https://doi.org/10.1038/s41467-020-15381-y
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Structure and chemistry of graphene oxide in liquid water from first principles

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