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Reduction of dinitrogen to ammonia on doped three-atom clusters Nb2M (M = Sc to Cu & Y to Ag)

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Abstract

Catalytic reduction of dinitrogen to ammonia under mild conditions remains an attractive topic for the purpose of lowering energy consumption. Three-atom metal clusters have been proved an ideal model to explore highly efficient catalysts taking advantage of unique geometric/electronic structures and cooperative active sites. Here a study of N2 activation and reduction on seventeen bimetallic Nb2M (M = Sc to Cu, and Y to Ag) clusters was reported. Three key processes for ammonia fixation (namely nitrogen activation, hydrogenation, and ammonia desorption) are fully studied, and three preferred systems (Nb2Ni, Nb2Rh and Nb2Pd) are highlighted with outstanding catalytic performance. The d-σ and d-π* orbital hybridizations between these metal clusters and N2 were demonstrated and the internal association with the N≡N bond activation was unveiled. By examining the ammonia synthesis on four chosen Nb2M clusters (M = Fe, Ni, Rh and Pd), it can be elucidated that the distal pathway is more favorable than the alternative pathway in these systems. This work not only clarifies the N2 reduction on the bimetallic Nb2M clusters, but also guides efficient bimetallic catalyst design.

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摘要

在温和条件下催化氮气还原合成氨是一项具有吸引力的降低能源消耗的固氮研究课题。三原子金属团簇由于其独特的几何/电子结构和协同活性位点，是探索高效催化剂的理想模型。在前期工作发现Nb3团簇催化活性基础上，本文系统研究了17个掺杂团簇Nb2M (M=Sc-Cu, Y-Ag)催化氮气还原的反应机制。通过对三个关键过程（氮活化、加氢和氨脱附）的系统研究，筛选出了催化活性突出的三个优选体系（Nb2Ni、Nb2Rh和Nb2Pd），揭示了金属团簇与氮气之间的d-σ和d-π*轨道杂化作用，诠释了其与N≡N键活化的内在关联。通过对比研究优选体系 (Nb2Fe、Nb2Ni、Nb2Rh和Nb2Pd)的反应动力学，阐明了在这些二元合金体系中合成氨的最优化路径。这项工作不仅系统研究了双金属团簇三原子团簇Nb2M催化氮气还原的高效活性，也为其它反应双金属催化剂的理性设计提供依据。

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Acknowledgements

This work was financially supported by CAS Project for Young Scientists in Basic Research (No. YSBR-050), the National Natural Science Foundation of China (Nos. 92261113 and 222721809), and Beijing Natural Science Foundation (No. 2232035).

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  1. Ran Cheng and Chao-Nan Cui have contributed equally to this work.

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  1. Beijing National Laboratory for Molecular Science (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, China

    Ran Cheng, Chao-Nan Cui & Zhi-Xun Luo

  2. School of Chemical Science, University of Chinese Academy of Sciences, Beijing, 100049, China

    Ran Cheng & Zhi-Xun Luo

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Cheng, R., Cui, CN. & Luo, ZX. Reduction of dinitrogen to ammonia on doped three-atom clusters Nb2M (M = Sc to Cu & Y to Ag). Rare Met. (2024). https://doi.org/10.1007/s12598-024-02680-2

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