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Acquiring chemical intuition into the catalytic properties of UiO-type monolithic frameworks using machine learning techniques

Lead Research Organisation: University of Cambridge
Department Name: Chemical Engineering and Biotechnology

Abstract

This project aims to enhance the knowledge about the link between the structural and catalytic properties of monolithic metal-organic frameworks. Herein, I combine the latest developed experimental and computational methods to gain insights into the effect of synthetic conditions on the structure of the obtained frameworks and the structural properties of the frameworks on their catalytic properties for biomass conversion, consecutively.
Monolithic metal-organic frameworks (MOFs) are a novel group of porous materials that were first reported in the Adsorption & Advanced Materials, University of Cambridge, led by Prof. Fairen-Jimenez. The fascination around these monolithic materials stems from their unique features, including the synthesis of nanosized MOF particles during the sol-gel synthesis method, providing a way forward to unlock a major issue in the translation of MOFs to industry: their shaping into useful materials with high porosity while maintaining excellent packing and therefore high density. All these properties, on top of the inherent unique properties of MOFs (e.g. unprecedented high surface areas, catalytic single-site dispersion, and chemical tunability) make monolithic MOFs extremely promising for catalytic applications. Here, two monolithic frameworks, UiO-66 and UiO-67, are proposed in this study to be used for biomass conversion, i.e. glyoxal conversion to glycolic acid.
This project aims to solve two important challenges: a) how to control the structure of these monolithic frameworks by tuning the synthetic conditions; b) how are the chemo-structural properties of the monolithic frameworks interrelated with their catalytic performance. This is particularly important when considering that the synthetic parameters for the sol-gel monolithic synthesis are more complicated than conventional solvothermal reactions used for standard MOFs. In this case, our knowledge about controlling monolithic structures is even less developed than the knowledge we have on the synthesis of conventional materials.
To solve the above challenges, I propose to use design of experiments (DOE) followed by machine learning (ML) techniques to gain intuition into how to: 1) control the structure of monolithic frameworks, especially UiO-type frameworks, to gain optimal structural properties, and 2) gain control over the structural properties of monolithic MOFs and their functionality for glyoxal conversion to glycolic acid. Such knowledge will be further used to design and synthesize efficient catalysts for chemical reactions.
 
Description **Key Findings**

1. **Advancing Monolithic MOF Synthesis for Industrial Applications**
This project has improved the synthesis of monolithic MOFs, focusing on maintaining crystallinity, optimizing porosity, and enhancing mechanical stability. These structured materials address key challenges that limit the industrial use of MOFs, such as material degradation and pressure drops in reactors. The work provides a foundation for scaling up MOFs in continuous-flow reactors and catalytic processes.

2. **Commercialization of Monolithic MOFs through Immaterial**
The research has supported the commercialization of monolithic MOFs through *Immaterial*, a spin-out company translating these materials into industrial applications. Immaterial has attracted interest from major energy companies in America, Europe, and Asia, reflecting the demand for structured MOFs in sectors such as gas storage, separations, and catalysis. The company is working to scale up production and integrate monolithic MOFs into real-world processes.

3. **Industrial Interest and Application Potential**
Discussions with industry stakeholders have confirmed the relevance of structured MOFs for improving process efficiency, catalyst stability, and material reusability. These findings support the potential adoption of MOFs in sustainable chemical manufacturing and energy applications. The work has helped strengthen collaborations between academia and industry, positioning MOFs as viable solutions for large-scale use.

4. **Laying the Foundation for Future Optimization**
While advanced predictive modeling has not yet been implemented, this project has built a strong knowledge base for future efforts. The research has clarified how synthesis conditions affect material properties, providing a roadmap for optimizing monolithic MOFs. These insights will guide further studies on tailored catalyst design, supporting both academic research and industrial applications.
Exploitation Route The outcomes of this funding can be taken forward in several ways. First, the advancements in monolithic MOF synthesis provide a foundation for researchers developing structured MOFs for industrial applications. The knowledge generated on synthesis conditions and material properties can help others design more efficient MOF-based catalysts, adsorbents, and gas storage materials.

Industry partners and chemical manufacturers can apply these findings to scale up structured MOFs for real-world processes. The insights gained into improving mechanical stability and optimizing porosity can help integrate MOFs into continuous-flow reactors, making them more practical for industrial use.

Additionally, Immaterial, a spin-out company, is already working on commercializing monolithic MOFs, attracting interest from energy companies worldwide. Their efforts will accelerate the adoption of MOFs in sectors such as gas storage, separations, and catalysis.

Finally, future research can build on this work by refining synthesis strategies, optimizing catalytic performance, and exploring predictive modeling tools for material design. These advancements will support both academic and commercial efforts to bring structured MOFs into practical applications. The findings from this project ensure that structured MOFs continue to move toward industrial adoption.
Sectors Chemicals

Energy

Environment
URL http://www.immaterial.com
 
Description **Narrative Impact - How Have Your Findings Been Used?** The findings from this project have advanced the understanding of structured metal-organic frameworks (MOFs) for catalytic applications, particularly in biomass conversion. By exploring the relationship between synthesis conditions, material properties, and catalytic performance, this work has provided valuable insights into the rational design of monolithic MOF catalysts. Beyond academia, these findings have generated interest from the chemical and energy industries, particularly in sustainable chemical manufacturing. The development of structured MOF catalysts has addressed key challenges in industrial implementation, such as maintaining crystallinity, optimizing porosity, and enhancing mechanical stability-critical factors for scaling up MOF-based catalysts. Companies exploring structured catalysts for bio-based chemical production have engaged in discussions to assess potential applications of this approach. Importantly, the translation of monolithic MOF materials into industry is already underway through *Immaterial*, a spin-out company focused on commercializing densified MOFs. Immaterial has attracted attention from major energy companies across America, Europe, and Asia, reflecting the growing commercial interest in structured MOFs for large-scale applications. The company's work demonstrates the industrial relevance of monolithic MOF technology, reinforcing the impact of this research beyond academic settings. The project has also informed new research directions in catalyst design for renewable feedstocks. The knowledge generated has contributed to a broader understanding of the role of framework defects, porosity control, and metal coordination environments in catalytic activity. Additionally, this work has provided a foundation for future efforts in refining predictive models and optimization strategies, which could lead to more efficient synthesis protocols and improved catalytic performance. While further development is required to translate these findings into industrial applications, the project has already influenced catalyst development strategies, improved efficiency in synthetic processes, and contributed to the knowledge base necessary for integrating MOFs into sustainable chemical manufacturing.
First Year Of Impact 2024
Sector Chemicals,Energy,Environment,Manufacturing, including Industrial Biotechology
Impact Types Societal

Economic