Revealing the structure of the active sites for the electrocatalytic CO2 reduction to CO over Co single atom catalysts using operando XANES and machine learning

Martini, A.; Timoshenko, J.; Rüscher, M.; Hursán, D.; Monteiro, M.C.O.; Liberra, E.; Roldan Cuenya, B.

doi:10.1107/S1600577524004739

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Figure 6
(a) Best-fit of the XANES third component showed in Fig. 3

(a) using the machine learning indirect approach. (b) Reproduction of the pre-edge region of the third component using TDDFT calculations (quartet state). The grey bars represent the transition strengths involved in the total spectrum, while the numbers 1–3 indicate the principal (acceptor) natural transition orbitals (Martin, 2003

). The calculated spectrum and the single transitions are shifted by 17.1 eV in order to have the best match with the experimental features of the pre-edge. For the three main orbital representations the iso-value is set to 0.06.

JOURNAL OF
SYNCHROTRON
RADIATION

ISSN: 1600-5775

Volume 31| Part 4| July 2024| Pages 741-750

https://doi.org/10.1107/S1600577524004739

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