Sustainable energy innovation: Charitha Perera’s research may cut costs for hydrogen fuel production

With the flick of a switch, energy helps us wash dishes, light the dark, relax with television and commute. Much of this energy is generated by the combustion of fossil fuels, which contributes to the warming of our climate, causes changes in weather patterns and makes extreme weather increasingly unpredictable and severe. The rate of fossil fuel depletion is also increasing rapidly.

Researchers worldwide and at the University of Maine are seeking cleaner energy alternatives that do not release carbon or as much carbon into the atmosphere. Charitha Perera, who earned her Ph.D. in theoretical chemistry from UMaine’s Department of Chemistry, focused her dissertation on exploring new methods for producing hydrogen fuel.

Hydrogen fuel, which is produced by splitting water, is considered a promising source of clean energy. Water-splitting breaks the bonds that hold oxygen and hydrogen atoms together. Catalysts, particularly photocatalysts that use sunlight, accelerate the water-splitting process. 

Perera, with the guidance of her advisor Jayendran Rasaiah, professor emeritus at UMaine’s Department of Chemistry, sought a cost-effective alternative to the commonly used water-splitting catalyst, titanium dioxide. Perera studied the reaction pathways of cheaper zinc oxide in hydrogen production using Quantum Mechanical Density Functional Theory. The theory uses quantum mechanics to calculate the electronic structure of atoms, molecules and solids to quantify how a substance may behave in real time. 

Perera explored zinc oxide’s potential at the molecular level, examining just one or two water molecules at a time through high-performance computing resources. 

“Computers enable us to perform tasks that are impossible in a lab environment,” explained Perera. “I analyzed six zinc oxide nanoclusters and applied photo-catalysis to simulate sunlight’s energy in the reactions.” Her research demonstrated that zinc oxide is a viable alternative to titanium oxide as a catalyst for water splitting. These comparisons help set the stage for future research focused on making hydrogen production cheaper and more efficient. 

Perera envisions considerable opportunities to extend her research. “A critical area for further exploration is the reaction rate, particularly how quickly these reactions can occur on an industrial scale,” she posited, underscoring the importance of scalability.

“I am immensely grateful for the computational resources and the unwavering support from my advisor and the department,” Perera said. “Every small step towards sustainable solutions is valuable. The key is to think outside the box and venture into unexplored territories. My work highlights the importance of computational and theoretical chemistry as tools to solve problems in chemistry.” This work was supported by the National Science Foundation (Award No. 2018851). Perera’s findings were published last summer by the American Chemical Society. 

Written by Karalyn Kutzer and Jess Cleary-Reuning