Double metal synergistic synthetic urea: an electrocatalytic study

Due to the synergistic effects of different metal sites, the double atom or multiple atomic catalysts are very promising for use in electrocatalysis. This paper focuses on the synthesis of urea [CO(NH2)(2)] under the synergistic effects of bimetallics. The heteronuclear diatomic molecular catalysts were designed and screened, and the details and energy information of the elementary reactions were provided from the atomic level using theoretical simulation, which provided a new understanding for the study of the reaction mechanism. It was found that the NbVN6C catalyst was the best catalyst for the electrosynthesis of CO(NH2)(2) (0.37 eV < 0.44 eV < 0.67 eV < 0.74 eV < 0.84 eV for NbVN6C, TaVN6C, WVN6C, MoVN6C, ReVN6C, respectively), and the optimal path was * -> *N-2 -> *NN -> *NNH -> *NNH2 -> *HNNH2 -> *H2NNH2 -> *H2NNH2-CO2 -> *H2NNH2-COOH -> *H2NCONH2. At the same time, compared with the homonuclear diatomic catalyst V2N6C, the heteronuclear diatomic molecular catalyst NbVN6C had a smaller limiting potential (-0.37 V and -0.59 V), which demonstrated the usefulness of this study.

Automated summary

This paper focuses on the synthesis of urea under the synergistic effects of bimetallics in electrocatalysis. Heteronuclear diatomic molecular catalysts were designed and screened, and theoretical simulation provided detailed information about reaction mechanisms and energy. The NbVN6C catalyst was found to be the best catalyst, and heteronuclear diatomic molecular catalysts were demonstrated to be superior to homonuclear diatomic catalysts.