Thermally Driven Cathode Delamination in Lithium-Ion Batteries: Experimental Data on LCO, LFP, and NCA Chemistries

This dataset supports a study investigating the thermally driven delamination behavior of three major lithium‑ion battery cathode chemistries—LiCoO₂ (LCO), LiFePO₄ (LFP), and LiNi₀.₈Co₀.₁₅Al₀.₀₅O₂ (NCA)—using a newly formulated chelator‑engineered deep eutectic solvent (ChelaDES). The research hypothesis is that hydroxamate‑based DES systems can selectively weaken PVDF–metal oxide interfaces through coordinated metal–ligand interactions, enabling low‑energy, chemistry‑specific delamination governed by transport‑limited kinetics. The dataset provides complete raw and processed measurements that quantify delamination efficiency, interfacial exposure, and kinetic behavior across temperature–time operating windows.

The data include triplicate measurements of mass removal, bare aluminum exposure (via ImageJ thresholding), delamination scoring, and residue morphology for each chemistry at temperatures from 40–90 °C and reaction times from 15–60 min. Heatmaps summarize average removal, bare‑Al exposure, delamination scores, and removed mass per area. Kinetic model inputs and outputs are provided for pseudo‑first‑order (PFO), pseudo‑second‑order (PSO), Avrami nucleation‑growth analysis, and Fickian diffusion modeling, including fitted rate constants, Avrami exponents, diffusivity parameters (α), and Arrhenius activation energies.

The dataset reveals three distinct delamination regimes: (i) LCO exhibits progressive, diffusion‑limited weakening with rapid early‑stage acceleration and near‑complete removal (>93%) at moderate temperatures; (ii) LFP shows strong threshold behavior, with minimal removal below 60 °C and abrupt interface failure once a thermal barrier is crossed; (iii) NCA displays transitional kinetics, with delayed onset at low temperatures but rapid acceleration above 60 °C. Across all chemistries, bare‑Al exposure correlates strongly with mass removal (R² = 0.998–1.000), validating its use as a quantitative surrogate for delamination efficiency.

These data enable reproducible evaluation of ChelaDES performance, cross‑chemistry kinetic comparison, and mechanistic interpretation of transport‑controlled delamination. Researchers can use the dataset to benchmark DES‑based recycling systems, validate kinetic models, or develop predictive frameworks for direct cathode recycling