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

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 agreemen

SUBMITTER: Garcia-Romeral N 

PROVIDER: S-EPMC9418319 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature