Electrochemical Formation of Reactive Oxygen Species at Pt (111)—A Density Functional Theory Study
Bibliographic record
Abstract
Density functional theory was used to investigate the influence of the Pt adsorption state on the formation of hydrogen peroxide (H 2 O 2 ) and hydroxyl radical ( • OH) as two important reactive oxygen species. We generated the free energy diagrams of reduction sequences involving O 2 and H 2 O 2 as reactants and H 2 O 2, • OH, or H 2 O as products. The Pt (111)–water interface was considered in three adsorption states that are encountered in different regions of the electrode potential: an adsorption state with a monolayer of hydrogen (low electrode potential); a clean surface (intermediate potential); and an adsorption state with 1/3 of a monolayer of oxygen (high potential). Results reveal a strong impact of surface water interactions on the pathways of water oxidation and oxygen reduction reactions. In agreement with experimental results reported in the literature, we found that the oxygen reduction pathway is highly sensitive to the hydrogen coverage. Coverage by one monolayer hydrogen renders the surface highly hydrophobic, thereby suppressing its activity for the oxygen reduction. Therefore, for high hydrogen coverage, the formation of H 2 O 2 by a two-electron pathway becomes a preferred path. We discuss results in the context of radical-initiated chemical degradation of polymer electrolyte membranes in polymer electrolyte fuel cells.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".