Reactivity Descriptors for Borohydride Interaction with Metal Surfaces
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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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 | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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 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".