Lillian Tong August 1, 2022

Chemical engineers showed how tungsten oxide can be used as a catalyst for sustainable chemical conversion.

New research may create new and sustainable catalysts based on tungsten oxides and similar compounds. The project uses computer simulation to understand how tungsten oxide interacts with hydrogen at the molecular level, and the research results are verified by laboratory experiments.

From food production to chemical production, engineers rely on the wide application of catalysts, so looking for efficient and environmentally friendly catalysts is an important research direction.

A new study led by the Swanson School of engineering at the University of Pittsburgh may create new sustainable catalysts based on tungsten oxides and similar compounds.

The project uses computer simulation to understand how tungsten oxide interacts with hydrogen at the molecular level, and the research results are verified by laboratory experiments.

A paper detailing the discovery recently appeared on the cover of the Journal of the American Chemical Society (JACS). The paper was led by a team from the Department of chemical and petroleum engineering, which included doctoral candidate Evan v. MIU, Assistant Professor James mckone, and associate professor and 200th Anniversary Alumni giannis mpourmpakis.

“Tungsten oxide is a catalyst that can use sunlight or renewable electricity to accelerate sustainable chemical conversion. This compound has a unique way to interact with hydrogen atoms, making it particularly good at participating in chemical reactions that require the production or use of hydrogen.”

“The types of chemical reactions we are most excited about include the use of hydrogen to absorb carbon dioxide, the culprit of global warming, and turn it into useful fuels and chemicals,” mckone added

Although most catalysts only interact with molecules such as hydrogen on their surfaces, tungsten oxide can also insert hydrogen into its three-dimensional lattice. Researchers’ advanced modeling can show that this process has a great impact on what actually happens on the catalyst surface.

This work opens the possibility of designing a new family of catalysts based on tungsten oxides and similar compounds, using the team’s calculation methods to predict their catalytic performance.

“It is no exaggeration to say that we can draw a straight line between the subtle science contained in this study and the possibility of reinventing a large number of chemical manufacturing industries to make them more conducive to environmental sustainability,” mckone said. “We can design catalysts to deliver hydrogen in the right way, making water and electricity driven chemical conversion as effective as we use fossil fuels today.”

This project is a cooperation between the Canela Laboratory of mpourmpakis and the mckone laboratory. The main author of this laboratory, miu, is a graduate student of the National Science Foundation of the United States. He studies bridging heat and electrocatalysis by applying experimental and computational methods.

Miu said, “working with professors mpourmpakis and mckone gave me an incredible opportunity to operate the theoretical and experimental interface.” “These complementary perspectives help us deeply understand how metal oxide bronze catalyzes hydrogen. We are happy to apply our findings and take meaningful steps towards more sustainable chemical processes.”

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