Kumar Y., Kim T.H., Subiyanto I. et al. · Journal of Materials Chemistry A · 2024 · 21732-21743
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
SKIER-5 retains much higher capacity than commercial graphite at sub-zero temperatures and maintains 163 mA h g^-1 after 180 cycles at -20 C.
Caveat: Electrodes contain 50 wt% Super P in the SKIER-5 composite, so application performance is not a pristine-MOF-only electrode result.
21740 · Low-temperature electrochemical performance of SKIER-5 · Table 1; Figure 6d · Linked to 4 structured results
Most electrochemical metrics are measured on a SKIER-5/Super P/PVDF composite with a 47:50:3 mass ratio, so database consumers should not treat those values as pure SKIER-5-only electrode data.
21733 · Characterization techniques - Electrochemistry · Linked to 4 structured results
SKIER-5 is assigned as a one-dimensional Ni(TATH) conductive MOF with square-planar Ni(II)-N coordination and P1 symmetry.
Caveat: Structure is assigned by PXRD/Pawley refinement supported by DFT and EXAFS; no CIF was provided in the assigned documents.
21734 · Synthesis and materials characterization · Figure 1; Table S1 · Linked to 7 structured results
The p-d conjugated SKIER-5 structure and narrow calculated band gap are linked to measurable room-temperature electrical conductivity.
Caveat: Conductivity units/values conflict between the main text and SI comparison table.
21734 · Synthesis and materials characterization · Figure 1d · Linked to 2 structured results
DFT and MD indicate favourable Li binding near N, S and F sites and one-dimensional Li diffusion along the polymer-chain direction.
Caveat: Classical MD does not explicitly capture charge exchange; authors state this limitation.
21739 · Computational modelling discussion · Figure 5; Figures S21-S22 · Linked to 7 structured results
Charge storage is proposed to involve a three-electron redox process, with two electrons on TATH and one electron on Ni.
Caveat: Mechanistic assignment is inferred from ex situ XPS/NEXAFS peak changes and in situ stability measurements rather than directly counting electrons during cycling.
21738 · Charge storage mechanism of SKIER-5 · Figure 4 · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| commercial graphite | C | unknown · Unknowncommercial graphite anode control | 21740 · Low-temperature electrochemical performance of SKIER-5 · Table 1 |
| SKIER-5; Ni(TATH) | Ni(TATH); TATH = 6,13-difluorobenzo[5,6][1,4]dithio[2,3-b]thianthrene-2,3,9,10-tetraamineNi(II) square-planar centres coordinated by tetra-amine nitrogens · fluoro-thianthrene-based TATH tetraamine ligand | 1D · Pristine1D redox-active conductive MOF; P1 space group by Pawley refinement and DFT model; p-d conjugated system | 21733 · Introduction |
| SKIER-5 computational model | Ni(TATH) model; Li24C864S192F96N192H384Ni48 for MD supercellNi centres · TATH-derived model units | 1D · Model SystemDFT-optimised and MD Li-intercalated model systems | 21739 · Computational modelling discussion · Figure 5 |
| TATH ligand | 6,13-difluorobenzo[5,6][1,4]dithio[2,3-b]thianthrene-2,3,9,10-tetraaminetetraamine fluoro-thianthrene ligand precursor | 0D · Model SystemMolecular linker used to form SKIER-5 | S3 · TATH synthesis · Figure S4 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| commercial graphite/Super P/PVDF high-Super-P electroderesearch_0862__mat__mat_graphite | Electrode · Pristine Control · Composite | slurry coated on copper foil and dried overnight at 100 C under vacuumcopper foil | 21733 · Characterization techniques - Electrochemistry |
| commercial graphite/Super P/PVDF electroderesearch_0862__mat__mat_graphite | Electrode · Pristine Control · Composite | slurry coated on copper foil and dried overnight at 100 C under vacuumcopper foil | 21733 · Characterization techniques - Electrochemistry |
| SKIER-5/Super P/PVDF electroderesearch_0862__mat__mat_skier5 | Electrode · Composite Sample · Composite | slurry cast by doctor blade and dried overnight at 100 C under vacuum; CR2032 half-cell assembled in Ar-filled glove boxcopper foil | 21733 · Characterization techniques - Electrochemistry |
| Li-intercalated SKIER-5 MD supercellresearch_0862__mat__mat_skier5_model | Model · Model System · Model | 24 Li ions introduced into a SKIER-5 supercell; LAMMPS MD at 300 K for 500 ps | 21739 · Computational modelling discussion · Figure 5 |
| DFT SKIER-5/Ni(TATH) modelresearch_0862__mat__mat_skier5_model | Model · Model System · Model | VASP geometry optimisation and Gaussian 16 non-periodic model calculations | 21734 · Theoretical calculations |
| SKIER-5 cyan solid powderresearch_0862__mat__mat_skier5 | Powder · Target Sample · Pristine Framework | dark cyan precipitate isolated by centrifugation, washed with water and acetone, vacuum-dried at 100 C overnight | 21733 · Synthesis of SKIER-5 |
| TATH light yellow solidresearch_0862__mat__mat_tath | Powder · Paper Level Unspecified · Unknown | precipitated from THF/HCl, centrifuged, hexane-washed, vacuum-dried | S3 · TATH synthesis |