Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

Gaining atomistic level understanding of alumina/water interfaces is key to unraveling alumina decomposition processes. Here the authors combine the experimental synthesis of shape-controlled γ-Al2O3 samples with metadynamics simulations to identify the surface weak spots responsible for alumina dec...

Description complète

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	R. Réocreux, É. Girel, P. Clabaut, A. Tuel, M. Besson, A. Chaumonnot, A. Cabiac, P. Sautet, C. Michel
Format:	article
Langue:	EN
Publié:	Nature Portfolio 2019
Sujets:	Science Q
Accès en ligne:	https://doaj.org/article/9838c5d8fe7740dc9d91ec6736a6c7c5
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

id	oai:doaj.org-article:9838c5d8fe7740dc9d91ec6736a6c7c5
record_format	dspace
spelling	oai:doaj.org-article:9838c5d8fe7740dc9d91ec6736a6c7c52021-12-02T17:31:52ZReactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water10.1038/s41467-019-10981-92041-1723https://doaj.org/article/9838c5d8fe7740dc9d91ec6736a6c7c52019-07-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-10981-9https://doaj.org/toc/2041-1723Gaining atomistic level understanding of alumina/water interfaces is key to unraveling alumina decomposition processes. Here the authors combine the experimental synthesis of shape-controlled γ-Al2O3 samples with metadynamics simulations to identify the surface weak spots responsible for alumina decomposition.R. RéocreuxÉ. GirelP. ClabautA. TuelM. BessonA. ChaumonnotA. CabiacP. SautetC. MichelNature PortfolioarticleScienceQENNature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q R. Réocreux É. Girel P. Clabaut A. Tuel M. Besson A. Chaumonnot A. Cabiac P. Sautet C. Michel Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
description	Gaining atomistic level understanding of alumina/water interfaces is key to unraveling alumina decomposition processes. Here the authors combine the experimental synthesis of shape-controlled γ-Al2O3 samples with metadynamics simulations to identify the surface weak spots responsible for alumina decomposition.
format	article
author	R. Réocreux É. Girel P. Clabaut A. Tuel M. Besson A. Chaumonnot A. Cabiac P. Sautet C. Michel
author_facet	R. Réocreux É. Girel P. Clabaut A. Tuel M. Besson A. Chaumonnot A. Cabiac P. Sautet C. Michel
author_sort	R. Réocreux
title	Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
title_short	Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
title_full	Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
title_fullStr	Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
title_full_unstemmed	Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
title_sort	reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/9838c5d8fe7740dc9d91ec6736a6c7c5
work_keys_str_mv	AT rreocreux reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater AT egirel reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater AT pclabaut reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater AT atuel reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater AT mbesson reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater AT achaumonnot reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater AT acabiac reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater AT psautet reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater AT cmichel reactivityofshapecontrolledcrystalsandmetadynamicssimulationslocatetheweakspotsofaluminainwater
_version_	1718380507388968960

Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

Documents similaires