Tohoku University researchers have uncovered the reasons behind the limited performance of dual atom catalysts (DACs) in converting carbon dioxide (CO2) into valuable multicarbon products. Unlike traditional catalysts, DACs (metal-nitrogen-carbon or M-N-C) possess two isolated atom pairs working together in catalytic mechanisms, holding potential for efficient and sustainable processes in clean energy technologies.
While DACs are hailed for their ability to convert CO2 into valuable compounds like ethanol and ethylene, recent experiments have not yielded the expected results. To understand this, the team, led by Associate Professor Hao Li, investigated surface states of typical homonuclear and heteronuclear DACs and explored the CO2 reduction reaction (CO2RR) mechanisms using advanced theoretical calculations.
Through Pourbaix analyses, they discovered that CO prefers to occupy the bridge site between the two metals rather than facilitating C-C coupling at the DAC surface. This hinders the CO2RR reaction thermodynamically and kinetically, leading to the limited production of multicarbon products observed in experiments.
Additionally, the researchers found that double-side occupancy, where molecules bind on both sides of the carbon layer on the M-N-C DAC surface, is favored when molecules pass through a large gap in the carbon layer. This enhances the formation of HCOOH during CO2RR.
Li andhis team believe their study provides crucial insights into DACs’ inner catalytic mechanisms and offers a path for future enhancements. By integrating surface state analysis, activity modeling, and electronic structure analysis, they shed light on the challenges of C-C coupling in CO2RR for DACs.
The newfound understanding opens doors for further research and development, potentially leading to more effective and sustainable solutions for converting CO2 into valuable chemicals and fuels.
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