Dr. Scott Simpson, assistant professor of chemistry at St. Bonaventure, is the sole author of a published research article that looks at ways to store and release hydrogen, a clean and renewable energy resource that many feel might one day lessen the world's dependence on fossil fuels.

The article, "The Search for molecular corks beyond carbon monoxide: A quantum mechanical study of N-heterocyclic carbene adsorption on Pd/Cu(111) and Pt/Cu(111) single atom alloys," was published in the open access journal JCIS Open. A link to the full article appears below.

Why is hydrogen important? 

"The looming global energy crisis — our dependence on limited natural resources as global demand increases — is an issue that impacts every country," said Simpson. "Hydrogen is one of the major alternatives to replace finite fossil fuels. It has a high energy density with an energy content approximately three times higher than that of gasoline when considering a per weight basis."

Before this dream of using hydrogen as a practical alternative energy resource can become reality, however, a safe and viable way to store it must first be found, he added.

"Currently, a very large liquid or pressurized tank of hydrogen gas would be required to be stored on board a vehicle for transportation purposes or for use in fuel-cell technology.  Not only is this unpractical for these applications, but it's also extremely dangerous for numerous reasons," said Simpson. "If renewable hydrogen-based energy is ever to become commonplace a safe, condensed, and high capacity storage device will need to be developed." 

Simpson's proposed solution to this conundrum is to store hydrogen by utilizing a new phenomena, the molecular corking effect. This uses chemical pressure to store hydrogen rather than conventional mechanical pressure.

"Hydrogen is stored and released utilizing a single atom alloy," said Simpson. "When a molecular cork binds to the alloy, the hydrogen is stored until the cork leaves the surface, making the system perfect for the controlled release of hydrogen.

"However, the molecular corking effect is unstudied; the first report of this phenomena was published in 2013.  Since then there have been limited studies dedicated to understanding the molecular corking effect due to a gap in understanding of how molecular corks interact with surfaces, the lack of exploration beyond carbon monoxide as a cork, and the guiding principles on how to control hydrogen spillover. These deficiencies are also coupled with the cost/difficulty of these time-consuming experiments."

Simpson's article investigates the so-called “molecular cork effect” via computations which allow for inexpensive and rapid investigations into targeted systems showing the greatest promise for hydrogen storage. 

To read the article, go to https://www.sciencedirect.com/science/article/pii/S2666934X2100012X