Tailoring hydrogen adsorption and desorption properties of Li-doped SV (single vacancy) monolayer <i>h</i>-BN systems using ab initio calculations
Bibliographic record
Abstract
This study uses density functional theory (DFT) technique to examine the hydrogen molecules (H 2 ) storage on Li-decorated h-BN monolayer. The results of DFT have proven that Li-doped h-BN system can hold up to 9H 2 with the adsorption energy lying in between −0.31 eV and −0.24 eV/H 2 at ambient condition. However, the calculated average adsorption energy for 9H 2 is −0.240 eV/H 2 with hydrogen storage capacity of 5.96 wt.%, which is according to the United States Department of Energy. Partial density of state was computed for each configuration to provide additional justifications for the H 2 storage on Li-doped h-BN monolayer. The hybridization shows a significant interaction between H 2 and Li atom, and most of their hybrid peaks were observed in the energy range from −7.5 to −1 eV. Moreover, the H 2 desorption simulations achieved via the ab initio molecular dynamics. The computed desorption temperature T D is 306 °K, which is a suitable operating temperature. Hence, our research demonstrates that Li-doped h-BN is a thermally stable and viable hydrogen storage material for hydrogen storage systems.
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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 | 0.000 | 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 | 0.001 |
| 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".