Deciphering catalysts: Unveiling structure-activity correlations

In a new step toward combating climate change and transitioning to sustainable solutions, a group of researchers has developed a research paradigm that makes it easier to decipher the relationship between catalyst structures and their reactions.

Details of the researchers’ breakthrough were published in the journal Angewandte Chemie International Edition on January 29, 2024.

Understanding how a catalyst’s surface affects its activity can aid the design of efficient catalyst structures for specific reactivity requirements. However, grasping the mechanisms behind this relationship is no straightforward task given the complicated interface microenvironment of electrocatalysts.

“To decipher this, we honed in on the electrochemical CO₂ reduction reaction (CO₂RR) in tin-oxide-based (Sn–O) catalysts,” points out Hao Li, associate professor at Tohoku University’s Advanced Institute for Materials Research (WPI-AIMR) and corresponding author of the paper. “In doing so, we not only uncovered the active surface species of SnO₂-based catalysts during CO₂RR but also established a clear correlation between surface speciation and CO₂RR performance.”

CO₂RR is recognized as a promising method for reducing CO₂ emissions and producing high-value fuels, with formic acid (HCOOH) being a noteworthy product because of its various applications in industries such as pharmaceuticals, metallurgy, and environmental remediation.

The proposed method helped identify the genuine surface states of SnO₂ responsible for its performance in CO₂ reduction reactions under specific electrocatalytic conditions. Moreover, the team corroborated their findings through experiments using various SnO₂ shapes and advanced characterization techniques.

Li and his colleagues developed their methodology by combining theoretical studies with experimental electrochemical techniques.

“We bridged the gap between the theoretical and experimental, offering a comprehensive understanding of catalyst behavior under real-world conditions in the process,” adds Li.

The research team is now focused on applying this methodology to a variety of electrochemical reactions. In doing those, they hope to uncover more about unique structure-activity correlations, accelerating the design of high-performance and scalable electrocatalysts.