Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO<sub>2</sub>(110)
Bibliographic record
Abstract
We study the electrochemical interface between rutile IrO 2 (110) and water to investigate how the inclusion of an explicit solvent influences the stabilities of adsorbed intermediates in the oxygen evolution reaction. Solvent is modeled by explicit nondissociated water molecules, and their structure is determined by a global optimization method. We find that the inclusion of an explicit solvent can significantly affect the geometry of adsorbed intermediates, changing from an interaction with the surface to an interaction with the water bilayer. These water structures consist of stacked octagonal sheets in an ordered network. Solvent stabilization is pronounced for adsorbed *OH and *OOH, which are capable of donating hydrogen bonds. We find little to no change in adsorbate binding energy as the number of layers of solvent is increased from 1 to 3, suggesting a single water bilayer is sufficient to describe the system. With either *O or *OH coadsorbates, the energetics of the reaction pathway are relatively unchanged with the inclusion of explicit solvent.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| 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".