CSD in Action: Augmented Reality Visualization Brings Zr-Oxide MOFs for Gas Adsorption to Life Following Computational Characterization
February 8, 2023
Here we highlight research into Zr-oxide metal-organic frameworks (MOFs) with high mechanical, thermal, and chemical stability. These properties make the materials suitable across a wide range of gas adsorption applications including gas storage and separation, and catalysis.
The scientists used the Cambridge Structural Database (CSD) to identify synthesized Zr-oxide MOFs that were then used for computational characterization including density functional theory (DFT) calculations to study how the chemistry of the Zr-oxide node impacts CO2 adsorption.
“This study highlights the power of using big data in combination with molecular-level simulations to discover new uses for a wide range of promising, previously synthesized materials available in the CSD.”Peyman Z. Moghadam, Associate Professor in Data Driven Materials Engineering, University College London
Augmented reality visualizations brought the MOFs to life and used for further adsorption investigations.
Creation of a Curated Subset of Zr-oxide MOFs
Reporting in ACS Applied Materials & Interfaces (2022, 14, 51, 56938–56947; https://doi.org/10.1021/acsami.2c13391) the team led by Peyman Z. Moghadam from University College London first used CCDC’s ConQuest to search the CSD MOF subset and identify Zr-oxide MOF structures for gas adsorption application studies.
The CSD MOF subset contains over 100,000 validated, experimentally obtained structures. 10, 000 of these structures are porous with promising gas adsorption properties.
From these 10,000 structures, the researchers used ConQuest to identify a subset of 102 Zr-oxide MOFs. These structures were further curated and from them top candidates for post-combustion CO2 capture were identified by high-throughput adsorption simulations.
Zr-oxide MOFs containing (a) 6, (b) 8, (c) 10 and (d) 12-connected carboxylate ligands. The CSD refcodes are shown beneath each structure.
The data were then further prepared to add proton topology, characterization of textural properties, Brunauer–Emmett–Teller (BET) area, and topology. Partial atomic charges for use in gas adsorption simulations were calculated using density functional theory (DFT).
High-throughput screening explored CO2 capture in flue gas conditions, revealing that CO2 adsorption is highly dependent on the chemistry of the Zr-oxide node.
“In this work, we used the CCDC’s structural search tool, ConQuest, to develop search queries that extracted all the available experimentally created Zr-oxide MOFs from the CSD.”
“The result enabled the generation of a subset of 102 Zr-oxide MOFs. We used this subset to perform high-throughput adsorption simulations and identified top candidates for post-combustion CO2 capture.”
Peyman Z. Moghadam, Associate Professor in Data Driven Materials Engineering, University College London
“This study highlights the power of using big data in combination with molecular-level simulations to discover new uses for a wide range of promising, previously synthesized materials available in the CSD.”
Bringing all this to Life!
Augmented reality (AR) screenshots of (a) UiO-66 with CO2 molecules preferential adsorption sites at (b) at low pressure (1 bar) and (c) high pressure (10 bar). (By permission from the ACS. Source – further permissions related to the material excerpted should be directed to the ACS).
Augmented reality brought this gas adsorption in porous materials to life, allowing you to visualize and understand the complexity of the MOF Zr-oxide nodes.
Augmented reality visualization – bringing Zr-Oxide MOFs for gas adsorption to life. Detailed instructions for creating AR visualization of MOFs on mobile devices are provided in the paper. (By permission from the ACS. Source – further permissions related to the material excerpted should be directed to the ACS).
Read the full paper published in ACS Applied Materials & Interfaces – Computational Characterization of Zr-Oxide MOFs for Adsorption Applications. Rama Oktavian, Raymond Schireman, Lawson T. Glasby, Guanming Huang, Federica Zanca, David Fairen-Jimenez, Michael T. Ruggiero, and Peyman Z. Moghadam, ACS Applied Materials & Interfaces, 2022 14 (51), 56938-56947. DOI: https://doi.org/10.1021/acsami.2c13391.
Learn more about the CSD and the CSD MOF subset.
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