Tailoring the capability of carbon nitride (C <sub>3</sub> N) nanosheets toward hydrogen storage upon light transition metal decoration
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Bibliographic record
Abstract
Abstract To nurture the full potential of hydrogen (H 2 ) as a clean energy carrier, its efficient storage under ambient conditions is of great importance. Owing to the potential of material-based H 2 storage as a promising option, we have employed here first principles density functional theory calculations to study the H 2 storage properties of recently synthesized C 3 N monolayers. Despite possessing fascinating structural and mechanical properties C 3 N monolayers weakly bind H 2 molecules. However, our van der Waals corrected simulations revealed that the binding properties of H 2 on C 3 N could be enhanced considerably by suitable Sc and Ti doping. The stabilities of Sc and Ti dopants on a C 3 N surface has been verified by means of reaction barrier calculations and ab initio molecular dynamics simulations. Upon doping with C 3 N, the existence of partial positive charges on both Sc and Ti causes multiple H 2 molecules to bind to the dopants through electrostatic interactions with adsorption energies that are within an ideal range. A drastically high H 2 storage capacity of 9.0 wt% could be achieved with two-sided Sc/Ti doping that ensures the promise of C 3 N as a high-capacity H 2 storage material.
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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) | 0.000 | 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) | 0.000 | 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 it