This paper investigates the photocatalytic CO₂ reduction reaction (CO₂RR) using a novel single-atom photocatalyst, Ti@C₄N₃. Through DFT calculations and ab initio NAMD simulations, the authors demonstrate the exceptional stability and remarkable photocatalytic activity of Ti@C₄N₃. The catalyst exhibits dual CO₂ activation – thermal and photo-induced – leading to efficient C-C coupling and the production of C₂H₆. The mechanism of CO₂RR, including detailed reaction pathways and energy barriers, is elucidated.
Publisher
npj Computational Materials
Published On
Dec 11, 2023
Authors
F. Sun, C.B. Li, Q. Cheng, W. Zhang, W.X. Cheng, X.N. Li, G.L. Zhuang
Tags
photocatalysis
CO₂ reduction
Ti@C₄N₃
C-C coupling
DFT calculations
ab initio NAMD
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