Carnegie Mellon University
April 02, 2021

Power and Promise of Automated Science Shown in New Studies

By Ben Panko

Two new studies by Carnegie Mellon University researchers demonstrate the power and promise of automated science in allowing scientists to efficiently and inexpensively collect large amounts of data.

"Our lab will never go back to a traditional approach," said Professor of Chemistry Stefan Bernhard. "The accessibility of massive amounts of data lets a researcher see wider ranging trends than when just exploring a few catalysts or luminophores with a conventional research setup."

Bernhard's research group recently published studies in the Journal of the American Chemical Society and Inorganic Chemistry that leveraged this methodology.

"Both teams used a maker-style approach with inexpensive materials to create experimental setups that allowed the acquisition of unprecedented amounts of data," Bernhard said in describing his team's research. "This enabled the study of libraries of structurally highly diverse molecules to understand the inner workings of their electronic systems as reflected in their photochemical and catalytic properties."

In the Journal of the American Chemical Society study, chemistry Ph.D. student Stephen DiLuzio led an effort to produce a large library of molecules called ligands that could be used for synthesizing more than 1,000 different phosphorescent, heteroleptic iridium(III) complexes. These complexes are widely used in areas such as photodynamic therapy, solar fuel generation and oxygen sensing.

DiLuzio and his team were aiming to better understand how ligand architecture controls the photophysics of each complex. When absorbed, iridium(III) complexes reorient their atoms to stable configurations incredibly fast, making it difficult to experimentally probe the reorganization process.

"Our large ligand library allows us to see the 'big picture' of excited state dynamics, particularly how ligand morphology controls those dynamics," DiLuzio said, thus making it easier for researchers to understand this process.

For the study in the journal Inorganic Chemistry, meanwhile, undergraduate chemistry student Rachel Motz applied the high-throughput, combinatorial process used to study iridium(III) complexes to test a library of 646 possible cobalt catalysts for photocatalytic water reduction.

Building on a Summer Undergraduate Research Fellowship proposal, Motz was inspired to search for more earth-abundant alternatives to the most commonly used noble metal catalysts. These replacement catalysts could make the widespread use of promising solar fuels such as hydrogen cheaper and more feasible, Motz said.

"The power of high throughput experimentation is also an important outcome of our study, showing that parallel synthesis and screening can be expanded into the world of catalysis," Motz said. "Our setup enables affordable and efficient experimentation to optimize reaction conditions and test an abundance of novel complexes."