Finding the Best Catalyst (IMAGE)

DOE/SLAC National Accelerator Laboratory

Finding the Best Catalyst

Caption

This image shows the results of calculations aimed at determining which of six chemical elements would make the best catalyst for promoting an ammonia synthesis reaction. Researchers at SLAC and Stanford used Density Functional Theory (DFT) to calculate the strength of the bond between nitrogen atoms and the surfaces of the catalysts. The bond strength, plotted on the horizontal axis, is a key factor in determining the reaction speed, plotted on the vertical axis. Based on thousands of these calculations, which yielded a range of results (colored dots) that reveal the uncertainty involved, researchers estimated an 80 percent chance that ruthenium (Ru, in red) will be a better catalyst than iron (Fe, in orange.)

Credit

(Image credit: Andrew Medford and Aleksandra Vojvodic/SUNCAT, Callie Cullum)

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