May 01, 2025

Dr. Scott Simpson, professor of Chemistry and Honors Program director, had a manuscript accepted for publication in ACS Omega, a peer-reviewed, open-access journal of the American Chemical Society that publishes broad, high-quality research across all areas of chemistry and related sciences.

The manuscript is titled "Density Functional Theory Investigation of Simple N-Heterocyclic Carbenes Adsorbed on the Pd/Cu(111) Single Atom Alloy Surfaces." This research looks at how special molecules called N-heterocyclic carbenes (NHCs) stick to and interact with a specially designed metal surface made of palladium (Pd) atoms embedded in a copper (Cu) surface — a setup known as a single-atom alloy (SAA).

These combinations of molecules and surfaces are interesting for their potential in catalysis and hydrogen storage, Simpson notes. By tweaking the structure of these carbene molecules, scientists can potentially fine-tune how they interact with metal surfaces — a valuable insight for building smarter catalysts and hydrogen storage systems in the future.

This research was supported by Simpson's National Science Foundation CAREER award, the most prestigious early award given by the NSF.