Citation: Lubing Qin, Fang Sun, Meiyin Li, Hao Fan, Likai Wang, Qing Tang, Chundong Wang, Zhenghua Tang. Atomically Precise (AgPd)₂₇ Nanoclusters for Nitrate Electroreduction to NH₃: Modulating the Metal Core by a Ligand Induced Strategy[J]. Acta Physico-Chimica Sinica, ;2025, 41(1): 100008. doi: 10.3866/PKU.WHXB202403008 shu

Atomically Precise (AgPd)₂₇ Nanoclusters for Nitrate Electroreduction to NH₃: Modulating the Metal Core by a Ligand Induced Strategy

Lubing Qin ^{1, †} ,
Fang Sun ^{2, †} ,
Meiyin Li ³ ,
Hao Fan ¹ ,
Likai Wang ³ ,
Qing Tang ^2,, ,
Chundong Wang ⁴ ,
Zhenghua Tang ^{1, 5,,}

1.
New Energy Research Institute, School of Environment and Energy, South China University of Technology, Guangzhou 510006, China
2.
School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University, Chongqing 401331, China
3.
School of Chemistry and Chemical Engineering, Shandong University of Technology, Zibo 255049, Shandong Province, China
4.
School of Integrated Circuits, Wuhan National Laboratory for Optoelectronics, Huazhong University of Science and Technology, Wuhan 430074, China
5.
Key Laboratory of Functional Inorganic Material Chemistry (Heilongjiang University), Ministry of Education, Harbin 150001, China

Corresponding author: Qing Tang, qingtang@cqu.edu.cn Zhenghua Tang, zhht@scut.edu.cn

^†

Received Date: 11 March 2024
Revised Date: 25 April 2024
Accepted Date: 25 April 2024

Fund Project: the funding from Guangdong Natural Science Funds 2023A0505050107the Chongqing Science and Technology Commission cstc2020jcyj-msxmX0382

Electrochemical nitrate reduction reaction (eNO₃^–RR) to synthesize NH₃ is a sustainable method to convert environmental contaminants into valuables. Pd based bimetallic nanocatalysts have demonstrated great promise as efficient catalysts, yet modulating the composition and configuration to improve the catalytic performance and achieve comprehensive mechanistic understanding remains challenging. Herein, by employing two ligands with different electron functional groups, we successfully prepared two atomically precise (AgPd)₂₇ bimetallic clusters of Ag₁₈Pd₉(C₈H₄F)₂₄ (Ag₁₈Pd₉) and Ag₂₂Pd₅(C₉H₁₀O₂)₂₆ (Ag₂₂Pd₅). The two clusters possess markedly different metal core composition and configuration, where Ag₁₈Pd₉ has a sandwich metal core structure with 9 Pd atoms located in the middle layer and Ag₂₂Pd₅ has a rod-shaped metal core structure composed of the M₁₃ configuration with 5 Pd atoms located at the center and vertices of the M₁₃ configuration. Unexpectedly, Ag₂₂Pd₅ exhibited remarkably superior eNO₃⁻RR performance than Ag₁₈Pd₉. Specifically, the highest Faradaic efficiency of NH₃ (FE_NH3) and its yield rate can reach 94.42% and 1.41 mmol∙h⁻¹∙mg⁻¹ at −0.6 V vs. RHE for Ag₂₂Pd₅, but the largest FE_NH3 and NH₃ yield rate is only 43.86% and 0.41 mmol∙h⁻¹∙mg⁻¹ at −0.5 V vs. RHE for Ag₁₈Pd₉. The in situ attenuated total reflection surface enhanced infrared absorption spectroscopy (ATR-SEIRAS) test provides the experimental evidence of the reaction intermediates hence revealing the reaction pathway, also shows that Ag₂₂Pd₅ has stronger capability for NO₃⁻ adsorption and NH₃ desorption than that of Ag₁₈Pd₉. Theoretical calculations indicate that the de-ligated clusters can expose the available AgPd bimetallic sites, synergistically serving as effective active sites and the different configurations result in significantly different catalytic activities, where the active sites in Ag₂₂Pd₅ are more favorable for NO₃⁻ adsorption and NH₃ desorption to accelerate the catalytic process.
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Atomically Precise (AgPd)27 Nanoclusters for Nitrate Electroreduction to NH3: Modulating the Metal Core by a Ligand Induced Strategy

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通讯作者: 陈斌, bchen63@163.com

Atomically Precise (AgPd)₂₇ Nanoclusters for Nitrate Electroreduction to NH₃: Modulating the Metal Core by a Ligand Induced Strategy