Discovery of single atom structure leads to more efficient catalyst

One class of catalysts, the single-atom catalysts, makes efficient use of the expensive metal by supporting it as isolated atoms on another cheap material. Until now, the structure of those isolated atoms during the oxidation of carbon monoxide to carbon dioxide was not known.

Ayman M. Karim, associate professor of chemical engineering and Hongliang Xin, assistant professor of chemical engineering, both in the Virginia Tech College of Engineering, have identified the structure of iridium single-atom catalysts for carbon monoxide oxidation. The identification of the structure and reaction mechanism will help in the design of better and more cost-efficient catalysts.

In the journal article "Identification of the Active Complex for CO Oxidation over Single- Atom Ir-on-MgAl2O4 Catalysts," published in Nature Catalysis, the discovery shows an efficiency rate that is up to 25 times higher than traditional catalysts made from larger iridium structures or nanoparticles.

"Seeing a single atom catalyst at work shows how a chemical reaction can be simple from afar, yet still complex to understand as we dive into the atomic level details," said Karim of the research that was funded by the Army Research Office. "However, uncovering those details paves the way for designing more efficient catalysts."

Yubing Lu and Jiamin Wang, both doctoral students in the department of chemical engineering at Virginia Tech, contributed to this study. Lu led the experiments while Wang was responsible for the computational work.

"This study provides very detailed atomic level information on the structure and activity of supported noble metal single atoms," Lu explained. "We applied different characterization tools and quantum chemical calculations to show how a single atom catalyst works."

Research collaborators include Simon R. Bare, distinguished staff scientist at the Stanford Synchrotron Radiation Light Source, and scientists from the Pacific Northwest National Laboratory.