ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2024
Probing Structural Defects in MOFs Using Water Stability.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Development and comparative investigation of structural and functional properties of Ni-based metal-organic frameworks designed for photocatalytic hydrogen production.RSC advances · 2026Article
- Metals incorporated agricultural waste corn Cob-based biochar used as an adsorbent for COScientific reports · 2025Article
- Computational Modeling of Reticular Materials: The Past, the Present, and the Future.Advanced materials (Deerfield Beach, Fla.) · 2025Review
- Advancements in Catalyst Design for Biomass-Derived Bio-Oil Upgrading to Sustainable Biojet Fuel: A Comprehensive Review.ChemistryOpen · 2025Review
- Equilibrium Separation of Siloxanes in Metal-Organic Frameworks.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Doping Detection Based on the Nanoscale: Biosensing Mechanisms and Applications of Two-Dimensional Materials.Biosensors · 2025Review
Corrections and comments
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Authors and funding
7 authors.
Funding
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Abstract
Defects in the crystal structures of metal-organic frameworks (MOFs), whether present intrinsically or introduced via so-called defect engineering, can play strong roles in the properties of MOFs for various applications. Unfortunately, direct experimental detection and characterization of defects in MOFs are very challenging. We show that in many cases, the differences between experimentally observed and computationally predicted water stabilities of MOFs can be used to deduce information on the presence of point defects in real materials. Most computational studies of MOFs consider these materials to be defect-free, and in many cases, the resulting structures are predicted to be hydrophobic. Systematic experimental studies, however, have shown that many MOFs are hydrophilic. We show that the existence of chemically plausible point defects can often account for this discrepancy and use this observation in combination with detailed molecular simulations to assess the impact of local defects and flexibility in a variety of MOFs for which defects had not been considered previously.
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Registered trials
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