Energetics and Kinetics of Li Intercalation in Irradiated Graphene Scaffolds
Bibliographic record
Abstract
In the present study, we investigate the irradiation-defects hybridized graphene scaffold as one potential building material for the anode of Li-ion batteries. Designating the Wigner V2(2) defect as a representative, we illustrate the interplay of Li atoms with the irradiation defects in graphene scaffolds. We examine the adsorption energetics and diffusion kinetics of Li in the vicinity of a Wigner V2(2) defect using density functional theory calculations. The equilibrium Li adsorption sites at the defect are identified and shown to be energetically preferable to the adsorption sites on pristine (bilayer) graphene. Meanwhile, the minimum energy paths and corresponding energy barriers for Li migration at the defect are determined and computed. We find that, while the defect is shown to exhibit certain trapping effects on Li motions on the graphene surface, it appears to facilitate the interlayer Li diffusion and enhance the charge capacity within its vicinity, because of the reduced interlayer spacing and characteristic symmetry associated with the defect. Our results provide critical assessment for the application of irradiated graphene scaffolds in Li-ion batteries.
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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 | 0.000 |
| 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 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".