Dataset of "Synergetic effects in oxygen evolution on Ru-Ir-O solid solutions - a DFT and in-situ soft X-ray absorption spectroscopy study"
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| Formato: | Recurso digital |
| Lenguaje: | inglés |
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Zenodo
2025
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| _version_ | 1866901463583686656 |
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| author | Krtil, Petr Bouzek, Karel Paušová, Šárka |
| author_facet | Krtil, Petr Bouzek, Karel Paušová, Šárka |
| contents | Nanocrystalline Ru1-xIrxO2 catalysts with particle sizes between 4 and 10 nm were prepared by microwave assisted hydrothermal reaction from ruthenium chloride and iridium acetate. Prepared materials were single phase solid solutions conforming to rutile structural type with random mixing of both cations in the lattice positions. Mixing Ru and Ir in the rutile structure leads to a synergetic improvement of the catalyst activity in oxygen evolution in acid media with a distinct maximum of the activity at a composition conforming to Ru0.5Ir0.5O2. The quantum chemical characterization of the prepared materials attributes the observed activity improvement to the ability of Ru-Ir-O catalysts to activate bridge positions breaking the scaling relationships. This allows to optimize the OER catalytic activity beyond the top of the volcano. The DFT calculations also suggest that the activity improvement is caused by a minor fraction of the active sites at the catalyst surface, while the majority of the surface sites (~50 %) remains inactive even at 1.7 V vs. RHE. The viability of the DFT proposed reaction mechanism is confirmed by in-situ soft X-ray Absorption Spectroscopy, which identifies Ru in cus positions as the primary site staring the oxygen evolution. The catalytic cycle starting on cus Ir sets in at ca. 100 mV higher potentials. The activation of the bridge positions presents itself as a weak negative signal at 531 eV observed in differential spectra under oxygen evolution conditions. |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17592242 |
| institution | Zenodo |
| language | eng |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Dataset of "Synergetic effects in oxygen evolution on Ru-Ir-O solid solutions - a DFT and in-situ soft X-ray absorption spectroscopy study" Krtil, Petr Bouzek, Karel Paušová, Šárka VZ2 UFCH 214 021 214 023 oxygen evolution soft XAS Ru1-xIrxO2 reaction mechanism scaling relationship Nanocrystalline Ru1-xIrxO2 catalysts with particle sizes between 4 and 10 nm were prepared by microwave assisted hydrothermal reaction from ruthenium chloride and iridium acetate. Prepared materials were single phase solid solutions conforming to rutile structural type with random mixing of both cations in the lattice positions. Mixing Ru and Ir in the rutile structure leads to a synergetic improvement of the catalyst activity in oxygen evolution in acid media with a distinct maximum of the activity at a composition conforming to Ru0.5Ir0.5O2. The quantum chemical characterization of the prepared materials attributes the observed activity improvement to the ability of Ru-Ir-O catalysts to activate bridge positions breaking the scaling relationships. This allows to optimize the OER catalytic activity beyond the top of the volcano. The DFT calculations also suggest that the activity improvement is caused by a minor fraction of the active sites at the catalyst surface, while the majority of the surface sites (~50 %) remains inactive even at 1.7 V vs. RHE. The viability of the DFT proposed reaction mechanism is confirmed by in-situ soft X-ray Absorption Spectroscopy, which identifies Ru in cus positions as the primary site staring the oxygen evolution. The catalytic cycle starting on cus Ir sets in at ca. 100 mV higher potentials. The activation of the bridge positions presents itself as a weak negative signal at 531 eV observed in differential spectra under oxygen evolution conditions. |
| title | Dataset of "Synergetic effects in oxygen evolution on Ru-Ir-O solid solutions - a DFT and in-situ soft X-ray absorption spectroscopy study" |
| topic | VZ2 UFCH 214 021 214 023 oxygen evolution soft XAS Ru1-xIrxO2 reaction mechanism scaling relationship |
| url | https://doi.org/10.5281/zenodo.17592242 |