Dr. Scott Simpson, professor of chemistry, and Matthew D. Hanson, former quantum chemical postdoctoral researcher at the university, published an article in ACS Omega titled “Geometric and Electronic Effects in the Binding Affinity of Imidazole-Based N-Heterocyclic Carbenes to Cu(100)- and Ag(100)-Based Pd and Pt Single-Atom Alloy Surfaces.”

The article may be found here: https://pubs.acs.org/doi/10.1021/acsomega.3c05376.

In this work, Simpson and Hanson utilized their high-performing computing (HPC) cluster to conduct extremely difficult quantum chemical simulations to explore molecules on surfaces. This study is pushing toward developing a device to safely store hydrogen as a fuel source. Hydrogen is one of the major renewable energy sources that has been the focus of creating a green and sustainable fuel.

This work was funded by a National Science Foundation (NSF) CAREER Award granted to Simpson to study the “molecular corking effect” as a way to store hydrogen as fuel to combat climate change and the impending global energy crisis. The NSF CAREER award is the NSF’s most prestigious award for early-career faculty to support their efforts in research and education. 

This work aims to provide a safe way to store hydrogen and other gases. However, before we can do that the scientific community needs to understand the basic principles associated with the device," Simpson said. "The undergraduate researchers and other scholars within the SBU Chemistry Department are helping achieve this goal. We confidently believe we can aid in this global problem.”