Reactivity Descriptors for Borohydride Interaction with Metal Surfaces
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Bibliographic record
Abstract
First-principles density functional theory calculations were performed to study the adsorption of borohydride (BH 4 – ) on close-packed transition-metal surfaces, M(111) (M = Au, Pt, Ir, Os, Ag, Pd, Rh, Ru). A correlation between the relative adsorption energies of BH 4ad and the d-band center of the metals is established. In terms of the adsorbate configuration, both molecular (BH 4ad ) and dissociated (BH 4- y,ad + y H ad, y = 1, ...,3) structures are possible regardless of the adsorption energy value. On Os, Rh, and Ru surfaces, molecular (i.e., undissociative) adsorption is preferred despite the strong surface binding energy of BH 4ad . Orbital-specific analysis of the bonding, points to the role of the d zz and d yz states of the surface metal atoms in determining the final BH 4ad configuration on all metals. However, in the presence of H 2 O molecules, the preference for strong molecular adsorption may be lost because of BH 4ad –H 2 O ad interaction. Using the coadsorption on Os(111) of BH 4ad and H 2 O ad with and without the presence of OH ad (generated either by electrosorption of OH – or dissociative water adsorption), the origins of the adsorbate–adsorbate and adsorbate–metal interactions are discussed. Electronic factors to predict the BH 4ad conformation on metal catalysts in water environment are proposed.
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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 it