CBE Receives NSF Funding for Collaborative Hydrogen Energy Project

Department of Chemical and Biochemical Engineering Distinguished Professor Alexander Neimark has received a three-year, $400,000 National Science Foundation (NSF) grant for a collaborative, multinational project to accelerate the discovery of advanced materials for hydrogen-based energy technologies.

Neimark is collaborating with a team from England's University of Manchester, which has received its own funding support from the Engineering and Physical Sciences Council (EPSRC) of United Kingdom Research and Innovation (UKRI).

According to Neimark, while hydrogen technologies typically depend on controlling how water molecules and protons move at the nanoscale, discovery of materials with the right balance of conductivity, stability, and catalytic activity has progressed at a snail's pace. 

This joint project focuses on metal-organic frameworks, or MOFs, porous materials with tunable structures and chemistry, which look promising for critical applications — such as water splitting and proton conductivity — needed to produce, store, and use hydrogen. 

The project teams hope to reach a better understanding of how the structure of MOFs affect their function at a molecular level. "For the first time, with computer simulation, we can watch how water molecules assemble into networks, how protons move through them, and how subtle structural changes transform the performance of MOFs to predict entirely new ones.

"By simulating these processes before materials are synthesized, we can predict which structures are most likely to perform well," Neimark explains. Ultimately, by supporting the creation of high-performance MOFs, the project will contribute to advanced energy solutions, by "representing a shift from discovering materials that happen to work to engineering materials that are designed to work."

Connecting Molecular-Level Science with Real-World Energy Technologies

"In this collaboration, experimentalists at Manchester will create new MOFs with unprecedented properties, while our simulations at Rutgers will reveal why these materials behave as they do — and how they can be improved," Neimark reports.

What most excites him is "the opportunity the project offers to connect molecular-level science with real-world technologies. 

"This computational-experimental feedback loop between Rutgers and Manchester transforms materials discovery from trial-and-error into a rational, data-driven process," he adds. "As a result, MOFs can be designed much faster and with far greater precision for hydrogen production and transport. And it will move us closer to a future where materials for hydrogen technologies are not discovered by chance, but are designed with molecular precision."

Accelerating the Transition to Clean Energy

Neimark predicts that materials developed during this project could have a positive impact on hydrogen-related technologies from proton-exchange membranes for fuels to water-management materials for energy devices. 

Additionally, according to Neimark, the computational tools and design principles that are developed during the project would have broad applications across energy, catalysis, and separation technologies.

Equally important, by enabling faster identification of high-performance MOFs, the researchers will be laying the groundwork for scalable materials able to be integrated into industrial hydrogen systems — thereby accelerating the transition to clean energy.