Ultrahigh hydrogen storage capacity of B3O3 monolayer with electric-field-controlled reversible dehydrogenation
Bibliographic record
Abstract
State-of-the-art density functional theory (DFT) calculations were employed to investigate the potential of the newly synthesized porous B 3 O 3 monolayer (ML) for hydrogen storage applications. While pristine B 3 O 3 ML exhibits weak hydrogen adsorption ( E a d s ≅ 0.12 eV per H 2 molecule), its decoration with lithium (Li) or sodium (Na) can significantly enhance the average adsorption energy ( E a d s ≅ 0.32 eV per H 2 molecule). The pore of B 3 O 3 has more capacity towards Li doping, with the ability to accommodate up to six Li atoms, each capable of attracting more than three H 2 molecules, compared to a maximum of only two Na atoms. Ab-initio molecular dynamics (AIMD) simulations confirm the thermodynamic stability of both 6Li@B 3 O 3 and 2Na@B 3 O 3 MLs at room temperature (RT ∼ 300 K). Thermodynamic analysis, based on Langmuir model, showed that the 6Li@B 3 O 3 primitive cell can store approximately 19.26 H 2 molecules, yielding a high effective gravimetric capacity ( C e f f ≅ 16.09 wt% at RT), whereas 2Na@ B 3 O 3 can store about 11.58 H 2 molecules only ( C e f f ≅ 10.07 wt% at RT). Both values are significantly higher than the U.S. Department of Energy's 2025 target of 5.5 wt%. Furthermore, charge transfer analysis based on the Bader method and charge density difference (CDD) has confirmed charge transfer from Li/Na atoms to H 2 molecules, confirming the role of H 2 as charge acceptors. The application of electric fields oriented away from the surface can reduce the adsorption energy, thereby facilitating H 2 desorption. Based on these characteristics, Li- and Na-decorated B 3 O 3 ML stand out as promising candidate materials for hydrogen storage applications.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 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".