Research Highlights

The single-atom catalysis (SAC) approach aims to minimize the complexities of heterogeneous catalysts by reducing the size of the active metal surface particles down to the atomic level. Recent advances in SAC have demonstrated increased catalytic activity, selectivity, and cost-effectiveness compared to traditional nanoparticle catalysts, promising a wide range of industrial and environmental applications.

However, SAC research often run into one of two types of obstacles: on one hand, experimental discoveries of effective catalysts are time-consuming, because they rely on trial and error; and on the other hand, theoretical simulations of realistic competing reactions require prohibitive computing resources.

In a 2022 article, Li and coworkers from AIMR demonstrated a way to address the first obstacle type for the SAC oxidation of Hg⁰ by O₂¹. By comparing the calculated reaction kinetics and thermodynamics, as well as properties such as the Bader charges, d-band centers, and electronegativities of the 3d-metal SACs (Sc to Zn), the authors determined that the Fe-based SAC is most efficient for Hg⁰ oxidation—confirming recent experimental results.

“By integrating theoretical calculations and modeling of the 3d metals, we not only have identified the activity trends of the SAC oxidation of Hg⁰ by O₂, but we have also provided the first comprehensive catalyst-design guidelines for this reaction,” says Li. “In the future, we will focus on designing the optimal Fe-based SAC with maximum Hg⁰-oxidation activity, selectivity, and cost-effectiveness.”

(Author: Patrick Han)