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Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes

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Abstract

The relationship between core level binding energy shifts (ΔCLBEs), that can be experimentally determined by X-ray photoelectron spectroscopy, and chemical bonding is analyzed for a series of MXenes, a new family of two-dimensional materials with a broad number of applications in nanotechnology. Based on first-principles calculations, the atomic and electronic structure of bare and O-terminated carbide MXene with M2C and M2CO2 (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) stoichiometries are investigated with a focus on trends in the C(1s) and O(1s) ΔCLBEs, including initial and final state effects, along with the series. A rather good linear correlation between the available experimental and calculated C(1s) and O(1s) ΔCLBEs exists, with quantitative agreement when final state effects are included, that validates the conclusions from the present computational approach. The present study shows that ΔCLBEs of bare MXenes are governed by the initial state effects and directly correlate with the net charge on the C atoms. However, for the case of O-terminated MXenes, C(1s) and O(1s) ΔCLBEs exhibit a much less significant correlation with the net charge of either C or O atoms which is attributed to the structural changes induced on the M2C moiety by the presence of the O layers and the different stacking sequence observed depending on the MXene composition. The present study shows how and when XPS can be used to extract information regarding the nature of the chemical bond in bare or functionalized MXenes.

Graphical abstract: Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes

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Supplementary files

Article information


Submitted
09 Dec 2020
Accepted
01 Mar 2021
First published
01 Mar 2021

This article is Open Access

Nanoscale Adv., 2021, Advance Article
Article type
Paper

Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes

N. García-Romeral, M. Keyhanian, Á. Morales-García and F. Illas, Nanoscale Adv., 2021, Advance Article , DOI: 10.1039/D0NA01033B

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