CBET-EPSRC: Computationally guided design of novel metal-organic frameworks for enhanced proton conductivity and photocatalytic water splitting

About This Grant

Hydrogen is a highly promising clean energy fuel. This project aims to accelerate the discovery of advanced materials for advanced hydrogen-based energy technologies. The research focuses on Metal–Organic Frameworks (MOFs), a class of porous materials with highly tunable structures and chemistry. These materials show exceptional promise in applications such as water splitting and proton conductivity, which are critical for efficient producing, storing, and using hydrogen. The project brings together a multidisciplinary, international team from the University of Manchester (UK) and Rutgers University (USA), which combines theoretical modeling, molecular simulations, machine learning, and experimental techniques to better understand how the structure of these materials influences their function at the molecular level. These insights will guide the design and synthesis of new MOFs with enhanced performance, ultimately contributing to advanced energy solutions. The success of the proposed interdisciplinary research program will have significant intellectual merit and broad societal and environmental impact. The project is expected to have long-term benefits on both fundamental science and potential commercial innovation. This project seeks to establish practical design rules for synthesizing Metal–Organic Frameworks (MOFs) with enhanced performance in hydrogen-related processes, specifically proton conductivity and photocatalytic water splitting. Building on recent discoveries at the University of Manchester of MFM-300(Cr)·SO4(H3O)2 and MFM-808-SO4 structures that exceed the proton conductivity of benchmark materials and demonstrate efficient hydrogen evolution under visible light, the research will combine ab initio modeling, molecular dynamics and Monte Carlo molecular simulations with experimental synthesis and characterization. The specific objectives of this research proposal are i) to elucidate molecular phenomena associated with water adsorption, proton transport, and water splitting in these materials on a fundamental molecular level, as well as the effects of structural flexibility and sulfonation on conductivity and catalytic activity ii) to use the identified patterns and factors responsible for the enhanced proton conductivity and water splitting activity to design and discover new MOF architectures with advanced properties iii) to synthesize and characterize new promising MOFs, expanding the range of materials and operation conditions for proton conductivity and hydrogen evolution. Fundamental questions, such as how framework topology, hydration states, and functional group distribution influence transport behavior, will be addressed through a series of research tasks focused on modeling water cluster networks, tuning chemical functionality, and simulating deformation-driven transport effects. These insights will be translated into computational screening and machine learning-guided discovery of new MOF candidates with superior properties, followed by targeted synthesis and performance testing. The outcomes of this research will push the boundaries of materials design for hydrogen technologies and provide a deeper understanding of the structure–function relationships that govern MOF behavior under a broad range of engineering conditions. This collaborative U.S.- U.K. project is supported by the U.S. National Science Foundation (NSF) and the Engineering and Physical Sciences Research Council (EPSRC) of United Kingdom Research and Innovation (UKRI), where NSF funds the U.S. investigator and EPSRC funds the partners in the U.K. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.