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On the Analysis of X-ray Absorption Spectra for Polyoxometallates

Lookup NU author(s): Emanuele Falbo, Conor Rankine, Professor Thomas Penfold

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Abstract

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.

Publication metadata

Author(s): Falbo E, Rankine CD, Penfold TJ

Publication type: Article

Publication status: Published

Journal: Chemical Physics Letters

Year: 2021

Volume: 780

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

Publisher: Elsevier

URL: https://doi.org/10.1016/j.cplett.2021.138893

DOI: 10.1016/j.cplett.2021.138893

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