First Principles Study on the Adsorption and Dehydrogenation of Borohydride on Mn(111)
Bibliographic record
Abstract
The mechanism of adsorption and dehydrogenation of borohydride (BH4) on Mn(111) is explored through first principles calculations within Density Functional Theory (DFT). It is found that the preferred sites for adsorption are the bridge site wherein the adsorbate dissociates resulting to BH2,ads+2Hads (“ads” means in the adsorbed state on the surface) fragments characterized by the competing dzz and dxz,yz interactions of the Mn-d states of the surface with the H-s and B-p states of the adsorbate, and the fcc hollow site wherein the adsorption is molecular. Water molecule is formed when a hydroxyl radical bonds with hydrogen atom on top of an initially adsorbed borohydride. It passes through a metastable state, then an intermediate state and finally the most stable state. [DOI: 10.1380/ejssnt.2011.257]
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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 | 0.003 | 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 | 0.001 |
| 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".