Simulation of the Interaction of NiO with a Graphene Layer in a NiOx/CNT Composite Based on XANES Spectroscopy

IF 0.8 4区物理与天体物理 Q4 OPTICS

Optics and Spectroscopy Pub Date : 2024-08-07 DOI:10.1134/S0030400X24020073

V. O. Dmitriev, V. A. Shmatko, I. V. Ershov, E. S. Stebletsova, G. E. Yalovega

引用次数: 0

Abstract

The interaction of NiO clusters with a graphene layer of a nanotube in NiO_x/CNT composites is simulated based on a theoretical analysis of Ni K-edge XANES spectra. Various cases of orientation of crystallographic planes relative to the nanotube wall are considered. It was determined that Ni in the composite is predominantly in the 2+ state, NiO particles are oriented towards the tube wall by the (200) plane. Accounting for carbon atoms even in the first sphere of the nickel environment makes it possible to achieve good agreement between the theoretical spectrum and experiment.

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基于 XANES 光谱模拟 NiOx/CNT 复合材料中 NiO 与石墨烯层的相互作用

摘要根据对 Ni K-edge XANES 光谱的理论分析，模拟了 NiOx/CNT 复合材料中 NiO 簇与纳米管石墨烯层的相互作用。考虑了晶体平面相对于纳米管壁的各种取向情况。结果表明，复合材料中的镍主要处于 2+ 状态，镍氧化物颗粒通过 (200) 平面朝向管壁。即使在镍环境的第一球中也考虑到了碳原子，这使得理论光谱与实验结果之间达成了良好的一致。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Optics and Spectroscopy 物理-光谱学

CiteScore

1.60

自引率

0.00%

发文量

审稿时长

4.5 months

期刊介绍： Optics and Spectroscopy (Optika i spektroskopiya), founded in 1956, presents original and review papers in various fields of modern optics and spectroscopy in the entire wavelength range from radio waves to X-rays. Topics covered include problems of theoretical and experimental spectroscopy of atoms, molecules, and condensed state, lasers and the interaction of laser radiation with matter, physical and geometrical optics, holography, and physical principles of optical instrument making.