探索单磷原子修饰缺陷MXene中NO电还原机理：第一性原理计算

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-05-23 DOI:10.1016/j.cplett.2025.142178

Bin Huang , Guang yuan Ren , Rong Chen , Neng Li

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引用次数: 0

摘要

高效电催化NO还原（ENOR）制NH3是一种具有显著经济效益和环境效益的关键反应。用第一性原理计算研究了O空位上单磷原子包埋的缺陷MXene。结果表明，P@MXene可以有效地通过n端模式激活NO，其中P@Cr2CO2和P@MoCO2对NO转化为NH3的极限电位特别低，为- 0.27 V。通过“逆活化”机理，阐明了无金属SACs催化活性的来源。经过严格的四阶段筛选过程，稳定P@Cr2CO2对NH3合成表现出高性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Probing the NO electroreduction mechanism in single phosphorus atom decorated defective MXene: A first-principles calculations

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Probing the NO electroreduction mechanism in single phosphorus atom decorated defective MXene: A first-principles calculations

The efficient electrocatalytic NO reduction (ENOR) to NH₃ is a critical reaction, offering significant economic and environmental benefits. The defective MXene embedded with the single phosphorus atom at the O vacancy were investigated for ENOR using first principles calculations. The results indicate that P@MXene can efficiently activate NO via N-end mode, with P@Cr₂CO₂ and P@MoCO₂ exhibiting particularly low limiting potentials of −0.27 V for NO conversion to NH₃. The origin of the catalytic activity of metal-free SACs is elucidated through the “reversal-activation” mechanism. After a rigorous four−stage screening process, stable P@Cr₂CO₂ exhibits high performance toward NH₃ synthesis.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.