What does this research mean for the field?

The oxygen evolution reaction (OER) overpotential on defective perovskite oxides is a Fermi-level-dependent quantity because the Fermi level dictates the stable charge state and surface segregation tendency of defects such as Fe dopants and oxygen vacancies. Novelty: ClaimNovelty.NOVEL_FINDING. Consensus alignment: ConsensusAlignment.ESTABLISHES_NEW_DIRECTION.

What question did this study set out to answer?

To determine how iron dopants and oxygen vacancies across different charge states affect the oxygen evolution reaction on TiO2-terminated SrTiO3(001) as a function of the Fermi level.

September 5, 2026The Journal of Physical Chemistry C

Fermi-Level-Dependent Defect Chemistry and Oxygen Evolution Reaction Activity of Fe-Doped and Oxygen-Deficient SrTiO3(001)

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Authors

ASAmit Sehrawat JRJochen Rohrer

Discussion

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Overview

First-principles study reveals defect charge states alter oxygen evolution overpotentials in Fe-doped SrTiO3, indicating Fermi-level position governs electrocatalytic activity.

Key Points

To determine how iron dopants and oxygen vacancies across different charge states affect the oxygen evolution reaction on TiO2-terminated SrTiO3(001) as a function of the Fermi level.
Performed first-principles density functional theory calculations on TiO2-terminated SrTiO3(001) surfaces.
Calculated charge-dependent defect formation energies, surface segregation energies, and charge transition levels.
Modeled oxygen evolution reaction free-energy profiles using the computational hydrogen electrode framework.
Neutral Fe dopants (FeTi×) maintained overpotentials of 0.45–0.50 V compared to 0.46 V for pristine SrTiO3, while reduced states (FeTi′ and FeTi″) increased overpotentials up to 1.37 V at adjacent Ti sites.
Oxygen vacancies segregated to the surface across the band gap (segregation energy ΔEseg = −0.50 to −0.80 eV), where neutral VO× and singly charged VO• overstabilized intermediates to overpotentials up to 2.02 V, whereas doubly charged VO•• retained bulk-like activity (overpotential = 0.46 V).

Cite This Study

Sehrawat et al. (2026) studied this question.

synapsesocial.com/papers/6a9bd4346b95aff0620eba93 https://doi.org/10.1021/acs.jpcc.6c04018

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September 5, 2026The Journal of Physical Chemistry C

Fermi-Level-Dependent Defect Chemistry and Oxygen Evolution Reaction Activity of Fe-Doped and Oxygen-Deficient SrTiO3(001)

View Full Paper

Ask AI

Bookmark

Authors

ASAmit Sehrawat JRJochen Rohrer

Discussion

Member takes

Overview

First-principles study reveals defect charge states alter oxygen evolution overpotentials in Fe-doped SrTiO3, indicating Fermi-level position governs electrocatalytic activity.

Key Points

To determine how iron dopants and oxygen vacancies across different charge states affect the oxygen evolution reaction on TiO2-terminated SrTiO3(001) as a function of the Fermi level.
Performed first-principles density functional theory calculations on TiO2-terminated SrTiO3(001) surfaces.
Calculated charge-dependent defect formation energies, surface segregation energies, and charge transition levels.
Modeled oxygen evolution reaction free-energy profiles using the computational hydrogen electrode framework.
Neutral Fe dopants (FeTi×) maintained overpotentials of 0.45–0.50 V compared to 0.46 V for pristine SrTiO3, while reduced states (FeTi′ and FeTi″) increased overpotentials up to 1.37 V at adjacent Ti sites.
Oxygen vacancies segregated to the surface across the band gap (segregation energy ΔEseg = −0.50 to −0.80 eV), where neutral VO× and singly charged VO• overstabilized intermediates to overpotentials up to 2.02 V, whereas doubly charged VO•• retained bulk-like activity (overpotential = 0.46 V).

Cite This Study

Sehrawat et al. (2026) studied this question.

synapsesocial.com/papers/6a9bd4346b95aff0620eba93 https://doi.org/10.1021/acs.jpcc.6c04018

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