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Updated: Feb 9, 2026

In Situ Characterization of Boehmite Particles in Water Using Liquid SEM
Published on: September 27, 2017
Absolute Energy Levels of Liquid Water
Francesco Ambrosio1, Zhendong Guo1, Alfredo Pasquarello1
1Chaire de Simulation à l'Echelle Atomique (CSEA) , Ecole Polytechnique Fédérale de Lausanne (EPFL) , CH-1015 Lausanne , Switzerland.
Abstract:
We determine the ionization potential (IP) and the electron affinity (EA) of liquid water together with the absolute redox level of the standard hydrogen electrode (SHE) by combining advanced electronic-structure calculations, ab initio molecular dynamics simulations, thermodynamic integration, and potential alignment at the water-vacuum interface. The calculated SHE level lies at 4.56 eV below the vacuum level, close to the experimental reference of 4.44 eV inferred by Trasatti. The band edges are determined through a hybrid functional designed to reproduce the band gap achieved with highly accurate GW calculations. Our analysis yields IP = 9.7 eV and EA = 0.8 eV, consistent with both photoemission spectra of liquid water and thermodynamical data for the hydrated electron.
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