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Updated: Aug 28, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Nitrogen reduction on crystalline carbon nitride supported by homonuclear bimetallic atoms
Yaqian Le1, Changgeng Wei1, Weichao Xue1
1State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350108, People's Republic of China.
Abstract:
Electrocatalytic nitrogen reduction reaction (eNRR) is a new method for sustainable NH3 production, which has attracted much attention in recent years. However, the low Faradaic efficiency due to the competitive hydrogen evolution reaction (HER) and inert N≡N triple bond activation hinders its practical application. To find highly efficient electrocatalysts with excellent activity, stability and selectivity, we have studied a series of transition metal dimers (TM2) loaded on poly triazine imide, (PTI) a crystalline carbon nitride, by density functional theory calculations. The results show that most of the metal dimers have good stability. Finally, among 26 homonuclear diatomic catalysts, Mo2@PTI, Re2@PTI, and Pt2@PTI exhibit strong capability for suppressing HER, with a favorable limiting potential of -0.53, -0.36, and -0.63 V, respectively, and hence, can be used as efficient electrocatalysts for NRR. In this study, a homonuclear diatomic eNRR catalyst was designed and screened to provide not only a theoretical basis for the experiments but also an alternative approach for sustainable synthesis of ammonia.
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