氮原子在HfC和TaC（001）表面的吸附：第一性原理研究

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-02-10 DOI:10.1016/j.susc.2025.122712

Dongliang Liu

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引用次数: 0

摘要

用第一性原理计算研究了氮原子在HfC和TaC（0 0 1）表面的吸附。采用（√2 ×√2）R45°超级单体板计算0.5层覆盖时的吸附。在我们的计算中，交换相关势用修正版的Perdew-Burke-Ernzerhof （RPBE）泛函来处理。我们的研究结果表明，N原子的吸附是一个大的放热过程，表明N原子与（0 0 1）表面之间的相互作用很强。N原子的首选吸附位点是（0 0 1）表面的MMC （M = Hf或Ta）位点。Mulliken电荷、键居数和态密度（DOS）的结果表明，N/HfC（001）中的N - c键比N/TaC（001）中的N - c键具有更多的共价特征。同时，N-Ta键比N-Hf键表现出更多的共价特征。与O原子与（0 0 1）表面的相互作用相比，N原子与HfC（0 0 1）表面的共价相互作用弱，而N原子与TaC（0 0 1）表面的共价相互作用强。本研究结果可为HfC和TaC热防护材料的进一步开发提供基础信息。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Adsorption of nitrogen atom on the (001) surface of HfC and TaC: A first-principles study

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Adsorption of nitrogen atom on the (001) surface of HfC and TaC: A first-principles study

First-principles calculations are performed to investigate the adsorption of nitrogen atom on the HfC and TaC (0 0 1) surface. The (√2 × √2) R45° supercell slabs are employed to calculate the adsorption at 0.5 monolayer coverage. In our calculations, the exchange-correlation potential is treated with the revised version of the Perdew-Burke-Ernzerhof (RPBE) functional. Our results show that the adsorption of N atom is a large exothermic process, indicating the interactions between N atom and the (0 0 1) surfaces are strong. The preferred adsorption site of N atom is MMC (M = Hf or Ta) site on the (0 0 1) surfaces. The results from Mulliken charges, bond population and density of states (DOS) demonstrate that N–C bonds in N/HfC (0 0 1) has more covalent characters than that in N/TaC(001). Meanwhile, N–Ta bond exhibits more covalent characters than N–Hf bond. Compared with the interactions of O atom and the (0 0 1) surfaces, the covalent interaction of N atom and the HfC (0 0 1) surface is weak, while the interaction between N atom and the TaC (0 0 1) surface is strong. Our results may provide basic information intended as a reference for the further development of HfC and TaC thermal protection materials.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.