Details

Autor(en) / Beteiligte

• Ren, Yu
• Sun, Xiaoying
• Jing, Hongyu
• Xie, Zean
• Zhao, Zhen

Titel

Efficient Electrochemical Reduction of CO 2 on g-C 3 N 4 Monolayer-supported Metal Trimer Catalysts: A DFT Study

Ist Teil von

• Chemistry, an Asian journal, 2023-02, Vol.18 (4), p.e202201232

Ort / Verlag

Germany

Erscheinungsjahr

2023

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The electrochemical reduction of CO into valuable chemicals and fuels is a promising but challenging method to realize the carbon cycle. In this work, a series of transition metal trimer clusters supported on g-C N catalysts (M @g-C N , M=Cr, Mn, Fe, Co, Ni, Cu, and Ru) for electrochemical CO reduction (CO RR) toward C and C products were systemically studied using density functional theory (DFT) calculations. Our results show that CO could be adsorbed and activated effectively on M @g-C N from adsorption configurations and electronic structures analyses. Cu @g-C N is a promising electrocatalyst for CH production with a limiting potential of -0.42 V. Cr @g-C N , Fe @g-C N , and Co @g-C N produce a low limiting potential of -0.64 V, -0.45 V, and -0.64 V for C H production, respectively. Hydrogen evolution reaction is refrained on Cu @g-C N , Cr @g-C N , and Co @ g-C N . This work provides useful insights into transition metal trimer cluster catalysts with enhanced activity and selectivity in CO RR.