2025 AIChE Annual Meeting

(324e) Role of Plasmonic Hot Electrons in CO2 Reduction on Ti3C2O2

Authors

Na Zhang - Presenter, University of Kansas
Bin Wang, The University of Oklahoma
Photoinduced hot electrons play a crucial role in plasmon-driven chemical processes, offering great potential for catalytic applications. As a new generation of plasmonic materials, atomically thin MXene (Ti3C2Tx) boasts a high free carrier density and tunable electronic properties through its surface groups, positioning it as a promising platform for plasmonic catalysis. This potential is particularly evident in reactions driven by hot electrons generated through plasmon resonance dephasing. However, studies on the plasmon resonance, hot electron generation, and their catalytic effects in plasmonic Ti3C2Tx remains limited. In this work, we investigate the real-time dynamics of plasmon formation and its dephasing into hot electrons using time-dependent density functional theory. We find that the oxygen-deficient Ti3C2O2 exhibits a strong plasmonic response to light, and the generated hot electrons can significantly reduce the kinetic barrier for CO2 dissociation on this Ti3C2O2, emphasizing the crucial role of hot electrons in plasmonic catalysis and their potential to enhance reaction rates. These findings provide fundamental insights into the interplay between incident light and plasmonic Ti3C2O2 and elucidate the role of hot electrons in surface chemical processes, which are essential for advancing plasmon-driven catalysis.