ArticleNature communications2019
Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water.
Article in Nature communications, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed, 89 citations in OpenAlex.
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- Scale-Up of Nanocorundum Synthesis by Mechanochemical Dehydration of Boehmite.Industrial & engineering chemistry research · 2025Article
- Plasmonic trimers designed as SERS-active chemical traps for subtyping of lung tumors.Nature communications · 2024Article
- Molecular insight into the initial hydration of tricalcium aluminate.Nature communications · 2024Article
- Hydration Structures on γ-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations.The journal of physical chemistry. B · 2022Article
- Improving the Accuracy of Atomistic Simulations of the Electrochemical Interface.Chemical reviews · 2022Review
- Surface and Bulk Chemistry of Mechanochemically Synthesized Tohdite Nanoparticles.Journal of the American Chemical Society · 2022Article
Corrections and comments
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Authors and funding
9 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
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.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.