Quantum Mechanics Identifies Link Between CO2 Recycling Catalysts and Bimolecular Enzymes

  • By Aude Marjolin
  • 22 January 2015

Researchers at PQI have identified a promising design principle for renewable energy catalysts. Utilizing advanced computational modeling, researchers found that chemicals commonly found in laboratories may play a similar role as biological catalysts that nature uses for efficient energy storage.

The article, "Thermodynamic Descriptors for Molecules That Catalyze Efficient CO  Electroreductions" published in the journal ACS Catalysis, was authored by PQI faculty John A. Keith, PhD, and Aude Marjolin, PhD, a postdoctoral fellow.

According to Dr. Keith, the research examined thermodynamic energetics of molecules known as aromatic N-heterocycles (ANH), which earlier studies have shown help make CO2 recycling more energetically efficient. "Sustainable fuels research is immensely challenging because not only do we need to understand how to convert waste molecules like CO2 into something useful, like a fuel, we also need to make the overall process not too expensive or energy-intensive," Dr. Keith explained.

Several studies over the past decade have found that common ANH molecules like pyridinium and imidazolium make CO2 recycling processes much more efficient, but it has been unclear how ANH molecules do this.

Dr. Keith's quantum chemistry analysis, completed at Pitt's Center for Simulation and Modeling (SaM), found that the same experimental conditions used to transform CO2 are also suitable to transform ANH molecules into new molecules that possess a strikingly similar chemical structure as some well-known biomolecules. Coincidentally, nature uses these biomolecules for efficient energy storage processes. "Instead of searching for the answer to one question, this chemistry is presenting us with one answer to multiple questions."

The results allow computational scientists like Dr. Keith to now screen hundreds to thousands of molecules a week on Pitt's SaM cluster, saving time and resources of others developing CO2 recycling catalysts. New investigations can also branch out to identify other molecules that might be able to play a similar role in other green chemical processes, such as efficient water splitting for renewable hydrogen generation or other energetically efficient routes to produce commodity chemicals in a more sustainable manner.

Read the original article here.