Around the globe, countries including the U.S. have pledged their support to carbon neutrality by 2050. Despite slight improvements in recent years, the chemical industry is still among the industries with the largest carbon footprint; developing technology to make the chemical industry carbon neutral is key to meeting this goal.

Shrinking that footprint, however, is difficult: decarbonization requires a significant amount of time, effort and—most importantly—new technological advancements to change the way chemical plants operate.

University of Pittsburgh engineering researchers are leading a multi-site team that received $3.5 MM from the U.S. Department of Energy (DOE) to develop the necessary scientific foundation for carbon-neutral H₂ technologies to take hold in the chemical industry. Pitt is among the 54 universities and 11 national labs to receive this DOE funding to research clean energy technologies and low-carbon manufacturing.

“It’s difficult to decarbonize the chemical industry because it was built up in a world that relies heavily on fossil resources, both as fuel and as the raw material for chemical manufacturing. To operate without relying on fossil fuels, these very sophisticated plants would have to be fully redesigned,” explained James McKone, associate professor of chemical engineering, who leads this work at Pitt along with Associate Professor Giannis Mpourmpakis. “The goal of our project is to understand the fundamental physics and chemistry of proton-coupled electron transfer, which can provide a foundation for new carbon-neutral hydrogen technologies.”

This field of research has historically been split between two classes of chemical compounds: molecules and materials. Molecules are made up of groups of atoms, and although the positions and orientations of each of these atoms can be controlled in the lab with good precision, they may not retain their structure under industrial operation. These properties make molecules easy to study, but hard to adapt into functional technology.

Materials, on the other hand, are made from a much larger number of atoms bound together in an ordered pattern. This pattern is imperfect, making materials challenging to study, since it’s difficult to measure and control the connections between each atom. Nonetheless, materials are much more widely used than molecules to accelerate chemical reactions in industrial manufacturing.

McKone and Mpourmpakis will partner with Ellen Matson, associate professor of chemistry at the University of Rochester; Veronica Augustyn, associate professor of materials science and engineering at North Carolina State University; and Ethan Crumlin, scientist at the Lawrence Berkeley National Lab. Together, they will bridge the research gap by directly comparing the physics and chemistry of molecules and materials that are designed to accelerate chemical reactions involving H₂.

Specifically, the team will use computational modeling and in-lab experimentation to uncover the fundamental knowledge to design efficient and selective oxide-based catalysts for electrochemical reactions. The researchers bring expertise in metal oxide synthesis, electrochemical engineering, computational catalysis, machine learning and advanced molecular and materials characterization. The project will also make use of powerful DOE facilities, including the ALS synchrotron and the NERSC supercomputing resources for quantum chemical calculations.

“Our team is uniquely positioned to bring our respective areas of expertise together and tackle this pressing issue,” said Mpourmpakis, who is also a Bicentennial Alumni Faculty Fellow at Pitt and widely recognized for his research in computational catalysis. “It is challenging to translate fundamental knowledge into a new technology, but with this outstanding group of researchers I am confident that we will achieve promising results to reduce the carbon footprint in the chemical industry.”

This project is among the first to explore in depth how H₂ interacts with metal oxide compounds extending across the molecular and materials classes in an integrated way. Building this understanding will enable the design of new technologies for an environmentally sustainable chemical industry, while computer modeling and machine learning greatly reduce the cost of trial and error in the lab.

“What excites me most is to see how you can get theoretical knowledge and fundamentals of how these materials function to connect with lab experiments and take it one step further to see how this knowledge can be delivered to new technology,” said McKone. “We hope to take advantage of the understanding we have of molecules and use it to build better material systems through physics and chemistry-based analogies.”

The project was funded for $3.5-MM total, with $1.7 MM allocated for Pitt over three years.