Adsorption and diffusion of Li/Na atom on blue phosphorene with defects by first-principles calculations
Bibliographic record
Abstract
Two-dimensional materials such as blue phosphorene (BlueP) as a substitute for conventional anode materials in lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) have garnered significant attention recently because of their large surface areas, ultrafast intrinsic carrier mobilities, and shorter ion diffusion paths. In this study, the adsorption and diffusion properties of Li and Na ions on BlueP with defects are investigated through first-principles calculations. The calculations show that the adsorption energy increased from −0.64 to −1.50 eV for Li and from −0.72 to −1.61 eV for Na because of defects. Moreover, the defects resulted in middle bands in the density of states of BlueP, indicating enhanced electron localization. This may contribute to an increase in binding energies. However, it is discovered that Li and Na ion diffusion on the surface of BlueP with defects involves a larger migration energy barrier than Li and Na on pristine BlueP, which is disadvantageous to BlueP as a battery anode.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".