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Transforming Virtual Molecules into Green Solutions
Transforming Virtual Molecules into Green Solutions

As Haley Irving, a graduate student in the Chemistry department at Portland State University, explains, working in the lab is a bit like trying to create the perfect cocktail: you have to try out different ingredients in different proportions until you get your recipe just right. In Irving’s case, that means using a computer to mix a virtual cocktail of water-soluble dyes and other chemicals to create innovative photocatalytic compounds.

Irving is a first-year Ph.D. student working under the direction of Dr. Theresa McCormick. In the McCormick lab, Irving and fellow scientists-in-training combine computational analysis and modeling with experimentation in search of new photocatalytic technologies for energy storage and organic transformations that will reduce our reliance on carbon-based energy and decrease the production of toxic waste in industrial chemical processes.

Irving’s role in the lab is to build, test, and modify virtual molecules of potential candidates for bench experimentation. By using computer modeling and analysis, Irving probes ways to manipulate and alter the aqueous dyes that form the basis for the photocatalysts Dr. McCormick develops. It’s work, Irving says, that saves valuable time and resources by winnowing out unviable compound candidates and allowing the research team to quickly move viable dyes from the digital test bench to the real one. Irving’s analysis is critical to identifying which virtual recipes for photocatalysts best suit their design purposes, whether those be converting energy from the sun to be used in fuel cells, or generating hydrogen peroxide as a solar fuel or industrially-relevant product.

“The goal of this research is to investigate the unique photophysical properties of these dyes,” Irving said. “As a part of that, I’m using computer modeling and analysis to explore the various ways we can alter the chemistry of the dyes to optimize the output of the system we want to apply them to and better maintain the catalytic cycles over their lifetime.”

At PSU’s Student Research Symposium earlier this year, Irving explained a facet of this research, noting that the project involved the characterization of a dye containing the photoreactive chemical element, tellurium. Irving’s analysis showed that the particular photocatalytic dye she was working with was able to catalyze chemical reactions and simultaneously regenerate as a result of the reaction. Later testing in the lab supported these findings.

So, why are these finding important? Well, as Irving explained, the task this particular molecule performs is typical in industrial chemical processes. In the chemical industry, however, current practices are energy intensive and can require highly toxic chemicals to initiate reactions or regenerate the catalysts. The tellurium-containing dye Irving worked with performed a similar task with no more than the application of light and restored itself using chemical elements at hand, meaning there is at least the potential that this compound could spur innovations that one day could clean up industrial chemical manufacturing processes.

For Irving, whose passion is renewable energy research, the work is about searching for the perfect cocktail of chemical ingredients that results in molecules which can contribute to innovations in clean energy and green industrial processes.

Given that energy production and industrial activities accounted for fully half of the 6,587 million metric tons of US greenhouse gas emissions in 2015-doubling the output of transportation, agriculture, commercial, and residential emissions combined, according to the Environmental Protection Agency-Irving’s contributions, as well as the contributions of fellow scientists working with Dr. McCormick, will inform the steps society takes as countries, cities, states, companies, and individuals across the nation and the world continue to make commitments and take action to reduce greenhouse gas emissions.