Optics and Spectroscopy
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Simulation of the interaction of NiO with a graphene layer in a NiOx/CNT composite based on XANES Spectroscopy
Dmitriev V. O.1, Shmatko V. A.
1, Ershov I. V.
2, Stebletsova E. S.
1, Yalovega G. E.
1
1Southern Federal University, Rostov-on-Don, Russia
2Don State Technical University, Rostov-on-Don, Russia
2Don State Technical University, Rostov-on-Don, Russia
Email: vdmitriev@sfedu.ru, vashmatko@sfedu.ru, iershov@donstu.ru, estebletsova@sfedu.ru, yalovega@sfedu.ru
The interaction of NiO clusters with a graphene layer of a nanotube in NiOx/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. Keywords: XANES spectroscopy, composites, carbon nanotubes.
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