An unexpected pairing of frustrated molecules

Jan 21, 2013 by Kristin Manke
An unexpected pairing of frustrated molecules
PNNL researchers built simulations showing how two molecules combine to activate hydrogen, shedding new light on a reaction that could, one day, support hydrogenation for biofuels.

While their shapes frustrate traditional bonding, two unreactive molecules come together and surround themselves within a solvent cage to create a reactive environment and split hydrogen.

Researchers at DOE's Pacific Northwest National Laboratory are revealing the role of the solvent in this process. Splitting a molecule into a proton and a hydride ion (H-), known as activating the hydrogen, is vital for sustainable energy production and storage. The pair of is called a frustrated Lewis pair.

"Conventional wisdom says that frustrated Lewis pairs should not be able to activate hydrogen—but they do. We wanted to know why," said Dr. Greg Schenter, a theoretical chemist on this project.

Turning plant material or other renewable resources into fuels requires adding hydrogen without taking up excessive energy. This requirement demands an effective catalyst. These studies provide fundamental insights into the processes that could one day be used to create that catalyst.

Explore further: Machine learning algorithm makes impossible screening of advanced materials possible

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