Réocreux, R;
Girel, É;
Clabaut, P;
Tuel, A;
Besson, M;
Chaumonnot, A;
Cabiac, A;
... Michel, C; + view all
(2019)
Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water.
Nature Communications
, 10
(1)
, Article 3139. 10.1038/s41467-019-10981-9.
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Abstract
The kinetic stability of any material in water relies on the presence of surface weak spots responsible for chemical weathering by hydrolysis. Being able to identify the atomistic nature of these sites and the first steps of transformation is therefore critical to master the decomposition processes. This is the challenge that we tackle here: combining experimental and modeling studies we investigate the stability of alumina in water. Exploring the reactivity of shape-controlled crystals, we identify experimentally a specific facet as the location of the weak spots. Using biased ab initio molecular dynamics, we recognize this weak spot as a surface exposed tetra-coordinated Al atom and further provide a detailed mechanism of the first steps of hydrolysis. This understanding is of great importance to heterogeneous catalysis where alumina is a major support. Furthermore, it paves the way to atomistic understanding of interfacial reactions, at the crossroad of a variety of fields of research.
| Type: | Article |
|---|---|
| Title: | Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1038/s41467-019-10981-9 |
| Publisher version: | https://doi.org/10.1038/s41467-019-10981-9 |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| Keywords: | Heterogeneous catalysis, Materials for energy and catalysis, Theoretical chemistry |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10091289 |
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