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Updated: Aug 6, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Theoretical investigation of dual Cu+ intercalated crystalline carbon nitride for CO2 reduction
Xiaoqian Shi1, Fangting Xie1, Xu Cai1
1State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, People's Republic of China. caixu_1993@outlook.com.
Abstract:
Density functional theory calculations show that Cu+ intercalation narrows the bandgap of crystalline poly(triazine imide) (PTI), strengthens metal-molecule coupling, and enhances CO2 activation. Li+-containing systems favor HCOOH formation, whereas dual Cu+ sites promote CO production and deep CO2 reduction, with a potential-determining step free-energy change of 0.29 eV.
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