Department of Chemistry researchers who are part of CST's Center for the Computational Design of Functional Layered Materials (CCDM) are making promising advances in their quest to split water to produce green, renewable hydrogen fuel. The process involves extracting electrons out of water for use in fuel production by using readily available metal oxides—such as manganese, iron and cobalt oxides—as catalysts that are much cheaper than the current benchmark standard, iridium oxide.

The research team includes two world-class theoretical chemists: John Perdew, Laura H. Carnell Professor of Physics and Chemistry, and CST Dean Michael L. Klein, Laura H. Carnell Professor of Science. They are working closely with three of the department's experimental chemists: Daniel R. Strongin, professor and chair; Eric Borguet, professor; and Michael J. Zdilla, associate professor.

"The theorists have been able to make really important predictions about what might improve the systems and what they think is responsible for making the catalyst work," says Zdilla, a senior investigator on the project. "As a result, we've been able to take a cheap, poor catalyst like manganese and turn it into a cheap, great catalyst by applying unique approaches that only the theoretical chemists could have given us. I could never have intuited or worked this out with chalkboard chemistry."

Among the advances suggested by the computational calculations of Haowei Peng, assistant professor of physics (research): layering slightly different, thin manganese sheets in a specific order to speed up the catalytic reaction—a prediction confirmed by a new experimental technique for layer-by-layer assembly invented by Strongin's laboratory. Ultimately, says Zdilla, the hydrogen resulting from the process possibly could be burned or used in fuel cells, which are like "hydrogen batteries," to power automobiles and homes.

CCDM is one of 36 Energy Frontier Research Centers funded by the U.S. Department of Energy. The center's four-year, $12 million grant expires later this year, but Temple has submitted a proposal to continue the funding. The team also wants to explore modifying methane produced by hydraulic fracking, and to possibly explore new ammonia production approaches.