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...

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Autores principales:	R. Réocreux, É. Girel, P. Clabaut, A. Tuel, M. Besson, A. Chaumonnot, A. Cabiac, P. Sautet, C. Michel
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/9838c5d8fe7740dc9d91ec6736a6c7c5
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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
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Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

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