Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals?
Bibliographic record
Abstract
Abstract The use of substitutional p‐doping as a means to enhance the insertion energies of multivalent metals in transition metal oxides, and therefore the resulting voltages in an electrochemical cell, due to band structure modulation is investigated using first principles calculations. The investigations reveal the formation of n ‐hole polarons (with n > 1) in the form of oxygen dimers in p‐doped charge‐transfer insulating transition metal oxides, caused by localized p holes on oxide ions in agreement with previous findings. It is found that the oxygen dimer formation has an adverse effect on adsorption energetics compared to the single‐hole case without dimerization. On the other hand, strained systems or Mott insulators with qualitatively different valence band composition do not exhibit oxygen dimerization with multihole doping. The results demonstrate the advantages and limitations of transition metal oxide electrode p‐doping and show a path to possible strategies to overcome detrimental effects.
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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 | 0.000 | 0.000 |
| 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".