ENG/CBET-EPSRC: Computationally guided design of novel metal-organic frameworks for enhanced proton conductivity and photocatalytic water splitting
Lead Research Organisation:
UNIVERSITY OF MANCHESTER
Abstract
Context: The overarching goal of this project is to discover new Metal-Organic Frameworks (MOFs) that excel in hydrogen energy-related applications. Both the UK and US governments recognize hydrogen as an efficient, low-carbon solution to achieving greater industrial sustainability and meeting net-zero targets. Implementing this vision necessitates a diverse array of technologies for the production, storage, and utilization of hydrogen as an energy source. Central to hydrogen-based technologies are the functional materials that facilitate them.
Recently, our research team has identified a set of materials with exceptional proton conduction and photocatalytic water splitting performance, surpassing most known materials. These materials are part of the Metal-Organic Frameworks (MOFs) class, whose modular nature suggests limitless variability in their structure and chemistry. In a multidisciplinary research programme involving the University of Manchester, Rutgers University, Oak Ridge National Laboratory, and IBM, we will employ molecular simulations and theoretical methods to understand how to design materials for hydrogen-energy applications. With these design principles, we aim to develop, synthesize, and test the next generation of MOFs for the hydrogen-energy economy.
The challenge the project addresses: While recent discoveries of at the University of Manchester are promising, the systematic design of new MOFs for energy applications requires a deeper understanding of fundamental processes at the molecular level, which is currently incomplete. For proton conductivity and water splitting processes, it is crucial to understand how water interacts with the materials and how connected water clusters form based on the material's topology and conditions. Additionally, the performance of these materials can be further enhanced by incorporating chemical groups serving as proton sources and by leveraging structural flexibility, which represent two other design variables that have not yet been fully explored.
Aims and objectives: This TRL1 project aims to investigate fundamental phenomena using both computational and experimental methods. By gaining fundamental insights, we intend to establish design rules that will enable systematic and rational searches for new MOFs with enhanced functionalities. Therefore, the objectives of this research proposal are:
to elucidate the molecular phenomena related to water adsorption, proton transport, and water splitting in MOF materials at the fundamental molecular level;
to apply the identified patterns and factors that enhance proton conductivity and water splitting activity to establish the design rules for ML-guided discovery of new MOF architectures with advanced properties;
3. to synthesize and characterize new promising MOFs, thereby broadening the range of materials and operational conditions suitable for proton conductivity and hydrogen evolution.
Potential applications and benefits: The UK and US academic communities are at the forefront of research in Metal-Organic Frameworks (MOFs) and related materials, continually driving advancements in this field. This project seeks to maintain this leadership and momentum. It will significantly improve our ability to design new materials for hydrogen-energy applications, thereby accelerating the transition to a Net Zero economy. In doing so, we aim to tackle current environmental challenges while preserving quality of life. The new materials developed in this project are expected to serve as starting points for commercial developments in the hydrogen economy sector, potentially driving economic growth.
Recently, our research team has identified a set of materials with exceptional proton conduction and photocatalytic water splitting performance, surpassing most known materials. These materials are part of the Metal-Organic Frameworks (MOFs) class, whose modular nature suggests limitless variability in their structure and chemistry. In a multidisciplinary research programme involving the University of Manchester, Rutgers University, Oak Ridge National Laboratory, and IBM, we will employ molecular simulations and theoretical methods to understand how to design materials for hydrogen-energy applications. With these design principles, we aim to develop, synthesize, and test the next generation of MOFs for the hydrogen-energy economy.
The challenge the project addresses: While recent discoveries of at the University of Manchester are promising, the systematic design of new MOFs for energy applications requires a deeper understanding of fundamental processes at the molecular level, which is currently incomplete. For proton conductivity and water splitting processes, it is crucial to understand how water interacts with the materials and how connected water clusters form based on the material's topology and conditions. Additionally, the performance of these materials can be further enhanced by incorporating chemical groups serving as proton sources and by leveraging structural flexibility, which represent two other design variables that have not yet been fully explored.
Aims and objectives: This TRL1 project aims to investigate fundamental phenomena using both computational and experimental methods. By gaining fundamental insights, we intend to establish design rules that will enable systematic and rational searches for new MOFs with enhanced functionalities. Therefore, the objectives of this research proposal are:
to elucidate the molecular phenomena related to water adsorption, proton transport, and water splitting in MOF materials at the fundamental molecular level;
to apply the identified patterns and factors that enhance proton conductivity and water splitting activity to establish the design rules for ML-guided discovery of new MOF architectures with advanced properties;
3. to synthesize and characterize new promising MOFs, thereby broadening the range of materials and operational conditions suitable for proton conductivity and hydrogen evolution.
Potential applications and benefits: The UK and US academic communities are at the forefront of research in Metal-Organic Frameworks (MOFs) and related materials, continually driving advancements in this field. This project seeks to maintain this leadership and momentum. It will significantly improve our ability to design new materials for hydrogen-energy applications, thereby accelerating the transition to a Net Zero economy. In doing so, we aim to tackle current environmental challenges while preserving quality of life. The new materials developed in this project are expected to serve as starting points for commercial developments in the hydrogen economy sector, potentially driving economic growth.