Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes
| Autor: | Francesc Illas, Masoomeh Keyhanian, Ángel Morales-García, Néstor García-Romeral |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Binding energy General Engineering Stacking Bioengineering 02 engineering and technology General Chemistry Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Carbide Chemical bond X-ray photoelectron spectroscopy Physical chemistry General Materials Science 0210 nano-technology MXenes Stoichiometry |
| Zdroj: | Nanoscale advances. 3(10) |
| ISSN: | 2516-0230 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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