Dehydrogenation of Ammonia Borane Impacts Valence and Core Electrons: A Photoemission Spectroscopic Study
Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide Ammonia borane (H 3 BNH 3 ) is a promising material for hydrogen storage and release. Dehydrogenation of ammonia borane produces small boron–nitrogen hydrides such as aminoborane (H 2 BNH 2 ) and iminoborane (HBNH). The present study investigates ammonia borane and its two dehydrogenated products for the first time using calculated photoemission spectra of the valence and core electrons. It is found that a significant decrease in the dipole moment was observed associated with the dehydration from 5.397 D in H 3 BNH 3, to 1.942 D in H 2 BNH 2, and to 0.083 D in HBNH. Such reduction in the dipole moment impacts properties such as hydrogen bonding, dihydrogen bonding, and their spectra. Dehydrogenation of H 3 BNH 3 impacts both the valence and core electronic structure of the boron–nitrogen hydrides. The calculated valence vertical ionization energy (VIE) spectra of the boron–nitrogen hydrides show that valence orbitals dominated by 2p-electrons of B and N atoms exhibit large changes, whereas orbitals dominated by s-electrons, such as (3a 1 4a 1 5a 1 /3σ4σ5σ) remain less affected. The first ionization energy slightly increases from 10.57 eV for H 3 BNH 3 to 11.29 eV for both unsaturated H 2 BNH 2 and HBNH. In core space, the oxidative dehydrogenation of H 3 BNH 3 affects the core electron binding energy (CEBE) of borane and nitrogen oppositely. The B1s binding energies increase from 194.01 eV in H 3 BNH 3 to 196.93 eV in HBNH, up by 2.92 eV, whereas the N1s binding energies decrease from 408.20 eV in H 3 BNH 3 to 404.88 eV in HBNH, dropped by 3.32 eV.
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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 | 0.000 |
| 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) | 0.005 | 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".