锂纳米颗粒促进N2捕获和裂解

IF 4 3区化学 Q2 CHEMISTRY, PHYSICAL

Catalysis Science & Technology Pub Date : 2026-05-19 Epub Date: 2026-04-09 DOI:10.1039/d6cy00192k

José Miguel Doña-Rodríguez , Raúl Quesada-Cabrera , Douglas R. MacFarlane , Alexandr N. Simonov , Luis Miguel Azofra

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引用次数: 0

摘要

金属锂活化N2是锂氧化还原介导的氮还原反应（Li-NRR）的关键步骤，这一过程可以在温和条件下实现实际的氨电合成。我们目前的DFT研究表明，与大块板相比，Li0纳米颗粒上和内部的N2捕获和NN键解理大大增强。这种行为不仅限于单分子吸附，而且在连续捕获额外的N2分子时也可以观察到。本文提出的结果可能有助于设计更高性能的Li-NRR系统。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Enhanced N2 capture and cleavage promoted by lithium nanoparticles

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Enhanced N2 capture and cleavage promoted by lithium nanoparticles

Activation of N₂ with metallic lithium is a key step of the lithium redox-mediated nitrogen reduction reaction (Li-NRR) – a process that can enable practical ammonia electrosynthesis under mild conditions. Our present DFT study revealed that N₂ capture and NN bond cleavage is substantially enhanced on and within Li⁰ nanoparticles as compared to bulk slabs. This behaviour is not limited to single-molecule adsorption but is also observed during the successive capture of additional N₂ molecules. The results presented herein might assist in the design of higher performance Li-NRR systems.

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来源期刊

Catalysis Science & Technology CHEMISTRY, PHYSICAL-

CiteScore

8.70

自引率

6.00%

发文量

587

审稿时长

1.5 months

期刊介绍： A multidisciplinary journal focusing on cutting edge research across all fundamental science and technological aspects of catalysis. Editor-in-chief: Bert Weckhuysen Impact factor: 5.0 Time to first decision (peer reviewed only): 31 days