W13 (a) (b) (c) (d) Valence (e) Average W-O distance (Å) Calculated 4f7/2 core electron binding energy (eV) Calculated 4f7/2 core electron binding energy (eV) Deborah Perco1, Monica Pozzo2,3, Andrea Berti1, Federico Loi1,4, Paolo Lacovig5 Silvano Lizzit5, Aras Kartouzian6, Ueli Heiz6, Dario Alfè7,8, Alessandro Baraldi1,5 1 Physics Department, University of Trieste, Trieste, Italy 2 Faculty of Technological & Innovation Sciences, Universitas Mercatorum, Rome, Italy 3 Institute for Materials Discovery, UCL East, London, United Kingdom 4 J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic 5 Elettra - Sincrotrone Trieste S.C.p.A., Trieste, Italy 6 Chemistry Department & Catalysis Research Center, Technical University of Munich Garching, Germany 7 Department of Earth Sciences and London Centre for Nanotechnology, University College London London, United Kingdom 8 Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Napoli, Italy e-mail: alessandro.baraldi@elettra.eu Acknowledgments We acknowledge Elettra - Sincrotrone Trieste for providing access to its synchrotron radiation facilities and for financial support. National Quantum Science and Technology Institute (PNRR MUR project PE0000023-NQSTI) MUR for the support of the PRIN Project no. 20222FXZ33 entitled “Materials modeling for energy storage applications”. Original paper D. Perco et al., J. Am. Chem. Soc. 147, 21501 (2025); DOI:10.1021/jacs.5c02242. Fig. 1 Figure 1. (a) Geometry of W13 nanocluster with increasing O density obtained by DFT calculation; (b) Selected fitted 4f core level spectra and evolution of the spectral weight of the different components during O2 exposure; (c) Computed 4f7/2 core levels plotted as a function of the average W-O distance. Different colors are used to identify the W-nO families; (d) Computed 4f7/2 core levels plotted as a function of the valence. Colored rectangles represent the dispersion of the dataset for each family, calculated using standard deviation. Adapted from J. Am. Chem. Soc. 147, 25, 21501–21511 (2025); Copyright ©️ 2025 The Authors. Published by American Chemical Society. Surfaces and Interfaces Elettra Highlights 2024–2025 121
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