Progress and Challenges Toward the Rational Design of Oxygen Electrocatalysts Based on a Descriptor Approach
Bibliographic record
Abstract
Oxygen redox catalysis, including the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), is crucial in determining the electrochemical performance of energy conversion and storage devices such as fuel cells, metal-air batteries,and electrolyzers. The rational design of electrochemical catalysts replaces the traditional trial-and-error methods and thus promotes the R&D process. Identifying descriptors that link structure and activity as well as selectivity of catalysts is the key for rational design. In the past few decades, two types of descriptors including bulk- and surface-based have been developed to probe the structure-property relationships. Correlating the current descriptors to one another will promote the understanding of the underlying physics and chemistry, triggering further development of more universal descriptors for the future design of electrocatalysts. Herein, the current benchmark activity descriptors for oxygen electrocatalysis as well as their applications are reviewed. Particular attention is paid to circumventing the scaling relationship of oxygen-containing intermediates. For hybrid materials, multiple descriptors will show stronger predictive power by considering more factors such as interface reconstruction, confinement effect, multisite adsorption, etc. Machine learning and high-throughput simulations can thus be crucial in assisting the discovery of new multiple descriptors and reaction mechanisms.
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 machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.002 | 0.001 |
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 source (direct Gemma or distilled Codex), 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".