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Lookup NU author(s): Emanuele Falbo,
Professor Thomas Penfold
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC BY-NC-ND).
A detailed theoretical analysis is performed on the X-ray absorption spectral changes occurring when a Keggin-type polyoxometalate is reduced. Our analysis demonstrates that reduction of the complex by 24 electrons leads to the formation of 3 metal triangles containing 9 Mo-Mo bonds; lower than previously reported. By combining molecular dynamics (MD) simulations with a deep neural network (DNN) for predicting X-ray absorption near edge structure (XANES) spectra, we demonstrate that we are able to reproduce the trends observed in the experimental spectra and therefore provide insight into the fine structural changes during the initial reduction steps.
Author(s): Falbo E, Rankine CD, Penfold TJ
Publication type: Article
Publication status: Published
Journal: Chemical Physics Letters
Print publication date: 01/10/2021
Online publication date: 14/07/2021
Acceptance date: 10/07/2021
Date deposited: 28/07/2021
ISSN (print): 0009-2614
ISSN (electronic): 1873-4448
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