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IU researchers study the formation of hydrogen gas (a carbon-free fuel) from water

Big Red II Helps IU Researchers Study the Creation of Hydrogen Gas Fuel from Water

As we continue to deplete the world’s fossil fuels and their drawbacks become more evident, the search for clean alternatives has taken on a renewed importance. At IU, graduate student Josey Topolski, Department of Chemistry, her advisor Dr. Caroline Chick Jarrold, and the C.C. Jarrold group (Dr. Jared O. Kafader, Dr. Manisha Ray, Vicmarie Marerro, and Kathleen Nickson) have been working hard in the labs trying to understand the formation of hydrogen gas (a carbon-free fuel) from water. Specifically, Topolski is trying to obtain information about materials that boost the chemical reactions involved, called catalytic materials, with a focus on materials containing cerium and samarium. Also, Topolski explains that there is limited knowledge about the lanthanides (cerium and samarium are included) in the periodic table, making this information valuable to help solve a variety of problems beyond the extraction of hydrogen gas. To do this, the team uses mass spectrometry, anion photoelectron spectroscopy, and molecular and electronic structure calculations to study cluster models of the catalytic materials.

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“Big Instrument” in C.C. Jarrold group’s laboratory

While mass spectrometry and anion photoelectron spectroscopy are experimental techniques, molecular and electronic structure calculations are theoretical techniques. Mass spectrometry is used to identify chemical compositions of the clusters. In order to know what the clusters actually look like, both anion photoelectron spectroscopy and the calculations then are used to characterize the molecular and electronic structure of the clusters. “Molecular and electronic structure calculations determine the arrangement of atoms and their electrons in the cluster model which is then reconciled with the experimental results from anion photoelectron spectroscopy”, says Topolski. All three techniques combined, the team is able to obtain physical, electronic, and chemical properties of their clusters.

The models Topolski and her collaborators use are time sensitive. There are a lot of calculations and simulations needed along with large numbers of atom and electron arrangements within each cluster. Therefore, instead of using a normal desktop machine, the team decides to use the supercomputer Big Red II. “Big Red II is used to compute the molecular and electronic structure calculations of the cluster models via the program Gaussian 09”, Topolski explains. Thus, Big Red II has helped the team handle a large amount of data while running sophisticated atom/electron arrangements in each cluster.

By the time Topolski finishes her PhD, she hopes to understand the four catalytic materials: cerium oxide, cerium-samarium oxide, molybdenum oxide, and molybdenum sulfide and how they interact with water. The information about catalytic materials obtained from her research can be used to increase the efficiency in hydrogen gas production and hopefully solve problems beyond that.