Core-level X-ray photoelectron spectroscopy (XPS) is a powerful technique for probing the chemical composition and local atomic environments of material surfaces. However, interpreting experimental spectra can be challenging, particularly when different surface species give rise to overlapping signals. In our recent paper, published in the Journal of the American Chemical Society, we demonstrate how first-principles calculations can be used to predict core-level binding energies and interpret XPS spectra of oxide surfaces. Focusing on tin dioxide (SnO₂), an important material for gas-sensing applications, we investigate how the local atomic environment and surface structure influence core-level binding energies. Our approach enables the assignment of spectral features to specific atomic environments, providing a direct link between atomistic modelling and experimental measurements. More broadly, this work highlights the potential of predictive core-level spectroscopy for understanding surface chemistry and identifying the active species that govern the performance of functional materials.
Authors: Wenxuan Cai; Stefan Kucharski; Christopher Blackman; Juhan Matthias Kahk; Johannes Lischner
