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:	EN
Published:	Nature Portfolio 2020
Subjects:	Science Q
Online Access:	https://doaj.org/article/75b4d9f1a85a46b8a14e9614e9bb5e99
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id	oai:doaj.org-article:75b4d9f1a85a46b8a14e9614e9bb5e99
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spelling	oai:doaj.org-article:75b4d9f1a85a46b8a14e9614e9bb5e992021-12-02T17:32:41ZStructure and chemistry of graphene oxide in liquid water from first principles10.1038/s41467-020-15381-y2041-1723https://doaj.org/article/75b4d9f1a85a46b8a14e9614e9bb5e992020-03-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-15381-yhttps://doaj.org/toc/2041-1723Graphene 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.Félix MouhatFrançois-Xavier CoudertMarie-Laure BocquetNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Félix Mouhat François-Xavier Coudert Marie-Laure Bocquet Structure and chemistry of graphene oxide in liquid water from first principles
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.
format	article
author	Félix Mouhat François-Xavier Coudert Marie-Laure Bocquet
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 Portfolio
publishDate	2020
url	https://doaj.org/article/75b4d9f1a85a46b8a14e9614e9bb5e99
work_keys_str_mv	AT felixmouhat structureandchemistryofgrapheneoxideinliquidwaterfromfirstprinciples AT francoisxaviercoudert structureandchemistryofgrapheneoxideinliquidwaterfromfirstprinciples AT marielaurebocquet structureandchemistryofgrapheneoxideinliquidwaterfromfirstprinciples
_version_	1718380195687170048

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

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