Structural identification of single boron-doped graphdiynes by computational XPS and NEXAFS spectroscopy

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Boron-doped graphdiyne (B-GDY) shows promise for catalysis, ion transport, and energy storage.
• Experimental identification of B-GDY structures is challenging, limiting application development.

Purpose of the Study:

• To establish a reliable structure-spectroscopy relationship for B-GDY.
• To enable accurate identification of various single boron-doped graphdiyne configurations.

Main Methods:

• Density functional theory (DFT) simulations.
• X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine-structure (NEXAFS) spectra simulation at B and C K-edges.
• Analysis of ionization potentials and spectral features.

Main Results:

• A distinct difference in C 1s ionization potentials between substituted and adsorbed B-GDY structures was observed.
• NEXAFS spectra analysis (energy positions, widths, intensities, profiles) allows sensitive differentiation of six B-GDY configurations.
• DFT-simulated spectra provide a clear distinction between different doping structures.

Conclusions:

• This work establishes a theoretical framework for distinguishing B-GDY structures using XPS and NEXAFS.
• The findings facilitate the selection of optimal B-GDY structures for specific applications.
• Provides a crucial reference for experimental researchers in the field.