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
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Acceso en línea:https://doaj.org/article/9838c5d8fe7740dc9d91ec6736a6c7c5
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