Computational study of H<sub>2</sub> binding to MH<sub>3</sub> (M = Ti, V, or Cr)
Bibliographic record
Abstract
A series of amorphous materials based on hitherto elusive early transition metal hydrides MH3 (M = Ti, V, and Cr) and capable of binding H2via the Kubas interaction has shown great promise for hydrogen storage applications, approaching US DoE system targets in some cases [Phys. Chem. Chem. Phys., 2015, 17, 9480; Chem. Mat., 2013, 25, 4765; J. Phys. Chem. C, 2016, 120, 11407]. We here apply quantum chemical computational techniques to study models of the H2 binding sites in these materials. Starting with monomeric MH3 (M = Ti, V, and Cr) we progress to M2H6 and then pentametallic systems, analyzing the H2 binding geometries, energies, vibrational frequencies and electronic structure, finding clear evidence of significant Kubas binding. Dihydrogen binding energies range from 22 to 53 kJ mol-1. In agreement with experiment, we conclude that while TiH3 binds H2 exclusively through the Kubas interaction, VH3 and CrH3 additionally physisorb dihydrogen, making these more attractive for practical applications.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".