Our simulations show that N1s XPS of pure g-C 3N 4 contains only two major features at 398.6 and 401.2 eV, contributed from sp 2-N and sp 3-N, respectively. A good agreement with experiments was obtained, with the N1s (C1s) main peak position differing by 0.1–0.2 eV (0.5–0.8 eV). With amino-terminated supermolecules of different sizes, we obtained convergent spectra and provide new assignments for 5 nitrogen and 4 carbon (all bonded with three nitrogens) local structures. A combined cluster-periodic approach was employed to calculate XPS spectra, in which the core ionic potential (IP) of the solid 2D material was computed by subtracting the work function (obtained with periodic conditions) from the gas phase IP (obtained with large cluster models). We performed a density functional theory (DFT) study on X-ray photoelectron (XPS) and absorption (XAS) spectra of graphitic carbon nitride (g-C 3N 4) nanosheets at the N and C K-edges.
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