Journal article
High-Throughput Screening of Metal Organic Frameworks for Macroscale Heteroepitaxial Alignment
ACS Applied Materials and Interfaces, Vol.10(47), pp.40938-40950
29/10/2018
PMID: 30372015
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Source: InCites
Abstract
The ability to align porous metal organic frameworks (MOFs) on substrate surfaces on a macroscopic scale is a vital step toward integrating MOFs into functional devices. But macroscale surface alignment of MOF crystals has only been demonstrated in a few cases. To accelerate the materials discovery process, we have developed a high throughput computational screening algorithm to identify MOFs that are likely to undergo macroscale aligned heterepitaxial growth on a substrate. Screening of thousands of MOF structures by this process can be achieved in a few days on a desktop workstation. The algorithm filters MOFs based on surface chemical compatibility, lattice matching with the substrate, and interfacial bonding. Our method uses a simple new computationally efficient measure of the interfacial energy that considers both bond and defect formation at the interface. Furthermore, we show that this novel descriptor is a better predictor of aligned heteroepitaxial growth than other established interface descriptors, by testing our screening algorithm on a sample set of copper MOFs that have been grown heteroepitaxially on a copper hydroxide surface. Application of the screening process to several MOF databases reveals that the top candidates for aligned growth on copper hydroxide comprise mostly MOFs with rectangular lattice symmetry in the plane of the substrate. This result indicates a substrate-directing effect that could be exploited in targeted synthetic strategies. We also identify that MOFs likely to form aligned heterostructures have broad distributions of in-plane pore sizes and anisotropies. Accordingly, this suggests that aligned MOF thin films with a wide range of properties may be experimentally accessible.
Details
- Title
- High-Throughput Screening of Metal Organic Frameworks for Macroscale Heteroepitaxial Alignment
- Creators
- Andrew Tarzia - University of AdelaideMasahide Takahashi - Osaka Prefecture UniversityPaolo Falcaro - Graz University of TechnologyAaron W. Thornton - Commonwealth Scientific and Industrial Research OrganisationChristian J. Doonan - University of AdelaideDavid M. Huang - University of Adelaide
- Publication Details
- ACS Applied Materials and Interfaces, Vol.10(47), pp.40938-40950
- Publisher
- American Chemical Society
- Number of pages
- 13
- Grant note
- Australian Government RTP Scholarship CSIRO Division of Materials Science and Engineering CSIRO Division of Materials Science and Engineering 771834 -POPCRYSTAL / European Union's Horizon 2020 Programme (FP/2014-2020)/ERC Grant
- Identifiers
- 991013036380502368
- Academic Unit
- Faculty of Science and Engineering; Science
- Language
- English
- Resource Type
- Journal article