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Instruments / Technical Area	Publication Details	Published	Actions
B07-C-Versatile Soft X-ray beamline: Ambient Pressure XPS and NEXAFS	Resonant electron spectroscopy: identification of atomic contributions to valence states Jake M. Seymour , Ekaterina Gousseva , Alex Large , Georg Held , Dennis Hein , Garlef Wartner , Wilson Quevedo , Robert Seidel , Claudia Kolbeck , Coby J. Clarke , Richard M. Fogarty , Richard A. Bourne , Roger A. Bennett , Robert G. Palgrave , Patricia A. Hunt , Kevin R. J. Lovelock Faraday Discussions DOI: 10.1039/D1FD00117E Diamond Proposal Number(s): [24304, 25929] Open Access Show Abstract ▼ Abstract: Valence electronic structure is crucial for understanding and predicting reactivity. Valence non-resonant X-ray photoelectron spectroscopy (NRXPS) provides a direct method for probing the overall valence electronic structure. However, it is often difficult to separate the varying contributions to NRXPS; for example, contributions of solutes in solvents or functional groups in complex molecules. In this work we show that valence resonant X-ray photoelectron spectroscopy (RXPS) is a vital tool for obtaining atomic contributions to valence states. We combine RXPS with NRXPS and density functional theory calculations to demonstrate the validity of using RXPS to identify atomic contributions for a range of solutes (both neutral and ionic) and solvents (both molecular solvents and ionic liquids). Furthermore, the one-electron picture of RXPS holds for all of the closed shell molecules/ions studied, although the situation for an open-shell metal complex is more complicated. Factors needed to obtain a strong RXPS signal are investigated in order to predict the types of systems RXPS will work best for; a balance of element electronegativity and bonding type is found to be important. Additionally, the dependence of RXPS spectra on both varying solvation environment and varying local-covalent bonding is probed. We find that RXPS is a promising fingerprint method for identifying species in solution, due to the spectral shape having a strong dependence on local-covalency but a weak dependence on solvation environment.	Feb 2022

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B07-C-Versatile Soft X-ray beamline: Ambient Pressure XPS and NEXAFS

Resonant electron spectroscopy: identification of atomic contributions to valence states