碳纳米管负载iro2纳米颗粒中的水解离。

IF 2.3 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Journal of Physics: Condensed Matter Pub Date : 2025-05-13 DOI:10.1088/1361-648X/add2c0

José Luis Nuñez, Gustavo Daniel Belletti, Frederik Tielens, Paola Quaino

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引用次数: 0

摘要

介绍了吸附在（5,5）碳纳米管（CNTs）上的氧化铱纳米粒子-(IrO2)n,n=1,2,3的量子化学模型。深入分析了纳米颗粒在气相中的主要特征及其吸附过程。共价Ir-C键是由（IrO2）1和（IrO2）3粒子与碳纳米管相互作用形成的。为了评价材料的性能，研究了水解离成H（ads）和OH（ads）的过程。结果表明，氧化铱团簇的本征电荷极化有利于水的解离过程，具有较低的活化能。此外，纳米颗粒在水解离过程中保持稳定并与碳纳米管表面保持共价相互作用。

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Water dissociation in CNT-supported IrO₂nanoparticles.

Quantum chemical modeling of iridium oxide nanoparticles-(IrO2)n,n=1,2,3-adsorbed on (5, 5) carbon nanotubes (CNTs) is presented. Energetic, geometric, and electronic aspects have been analyzed in depth to understand the main features of the nanoparticles in the gas phase and the adsorption process involved. Covalent Ir-C bonding resulted from the interaction of the (IrO2)1and (IrO2)3particles with the CNT. To evaluate the performance of the material, the dissociation of water into H(ads)and OH(ads)has been investigated. Our results revealed that the intrinsic charge polarization of the iridium oxide clusters favors the water dissociation process, with low activation energies. Moreover, the nanoparticles remain stable and maintain covalent interactions with the CNT surface during the water dissociation process.

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来源期刊

Journal of Physics: Condensed Matter 物理-物理：凝聚态物理

CiteScore

5.30

自引率

7.40%

发文量

1288

审稿时长

2.1 months

期刊介绍： Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.