P6C5 monolayer as promising anode for high-performance sodium-ion batteries: Insights from DFT and AIMD study
Bibliographic record
Abstract
Recently, a lateral heterostructure (LHS) combining black phosphorene and graphene edges was developed, addressing volume change issues and enhancing capacity retention. However, unresolved geometric concerns require further investigation, particularly regarding its suitability as a sodium-ion battery (SIB) anode. We present three LHSs models, labeled (LHS PC)1, (LHS PC)2, and P5C6, all featuring edge contact symmetry (armchair direction) but with different interface defects. Through first-principles calculations, we compare their structural stability, electronic properties, and charge transfer mechanisms. P5C6 exhibits superior energetic stability and dynamic stability, with type II band alignment and a 0.73 eV direct band gap, indicating optimal charge diffusion. Electrochemical assessments reveal a low sodium migration barrier (0.019 eV), facilitating rapid charge-discharge rates, with a storage capacity of 590.5 mAh/g and intercalation at a low average voltage (0.27 V). Additionally, ab initio molecular dynamics (AIMD) confirm its thermal stability during sodium storage, underscoring P5C6's potential as a promising SIB anode material.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| 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".