Yin J.-C., Lian X., Li Z.-G. et al. · Advanced Functional Materials · 2024 · 2403656
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.
Compared with the 6OH-TAC monomer control, Cu-TAC has lower charge-transfer resistance, better self-discharge stability and higher pseudocapacitive contribution, supporting improved lithium-ion reaction kinetics.
Caveat: Some comparative control values are figure-read from SI plots rather than tabulated.
main p.5-6 · Results and Discussion · Figures S27-S30 · Linked to 6 structured results
Cu-TAC functions as a high-capacity lithium-ion battery anode, delivering 772.4 mAh g^-1 at 300 mA g^-1 with 83% retention after 600 cycles and 0.03% capacity decay per cycle.
Caveat: Electrode contains 20 wt% conductive carbon and 10 wt% CMC; values are for the composite electrode normalised to active material as reported.
main p.5-6 · Results and Discussion · Figure 4h; Table S2 · Linked to 4 structured results
Cu-TAC is assigned as an unprecedented 2D conductive MOF formed by coordination polymerisation between 6OH-TAC catechol sites and Cu2+ in a planar CuO4 geometry.
Caveat: No CIF file was provided in the assignment; structure is based on PXRD fitting, simulated AA stacking, EXAFS, TEM and chemical characterisation.
main p.2-4 · Results and Discussion · Figures 1b, 2a-b, Table S1 · Linked to 5 structured results
The triazacoronene-based 6OH-TAC ligand has a lower calculated molecular gap than HHB, HHTP and 6OH-COR, supporting the authors' design rationale for enhanced conductivity.
Caveat: The molecular gaps are DFT comparator values and do not directly equal framework conductivity.
main p.2 · Results and Discussion · Figure 1a · Linked to 4 structured results
Li-ion storage in Cu-TAC involves CuO4, C=N and aromatic-ring active sites, with a proposed three-electron reaction in CuO4 units and ten-electron reaction in TAC units.
Caveat: Mechanistic assignment combines ex situ spectroscopy, DFT ESP and proposed reaction scheme; Cu2+ reoxidation is not recovered within the tested 3.0 V upper cutoff.
main p.7-8 · Results and Discussion · Figure 5i · Linked to 5 structured results
Cu-TAC shows thermally activated semiconducting charge transport, with conductivity increasing from 298 to 368 K and an Arrhenius activation energy of 0.11 eV.
Caveat: Conductivity was measured by a two-point-probe compressed-pellet method; contact resistance and pellet density are not reported.
main p.4-5 · Results and Discussion · Figure 3 · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu-TAC | repeat unit described as one TAC unit plus 1.5 CuO4 units; exact empirical formula not reportedCu2+ ions in square-planar CuO4 coordination motifs · hexahydroxy-substituted triazacoronene ligand (6OH-TAC/TAC motif) | 2D · Pristine2D conductive conjugated porous MOF; AA stacked structure, P6/m space group, a = b = 21.36 A, c = 3.40 A, alpha = beta = 90 deg, gamma = 120 deg. | main p.2-3 · Results and Discussion · Figures 1b, 2a-b |
| hexahydroxybenzene (HHB) model | not reportedhexahydroxybenzene | 0D · Model SystemMolecular computational comparator for LUMO/HOMO and ESP. | SI p.3 and p.9 · Theoretical Calculation · Figure S8 |
| 2,3,6,7,10,11-hexahydroxytriphenylene (HHTP) model | not reported2,3,6,7,10,11-hexahydroxytriphenylene | 0D · Model SystemMolecular computational comparator for LUMO/HOMO and ESP. | SI p.3 and p.9 · Theoretical Calculation · Figure S8 |
| 6OH-COR model | not reportedhexahydroxyl-substituted coronene | 0D · Model SystemN-free coronene molecular computational comparator. | SI p.3 and p.9 · Theoretical Calculation · Figure S8 |
| 6OH-TAC | not reportedhexahydroxy-substituted triazacoronene molecular ligand | 0D · PristineMolecular TAC ligand precursor and electrochemical control; LUMO/HOMO and ESP calculated by DFT. | main p.2 · Results and Discussion · Figure 1a |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Cu-TAC electroderesearch_0468__mat__cu_tac | Electrode · Target Sample · Composite | 70:20:10 Cu-TAC/Ketjen Black/CMC slurry in water coated on Cu foil, dried at 80 degC for 12 h under vacuum, punched into 1.2 cm discs.Cu foil current collector | SI p.2 · Electrochemical Measurements |
| Cu-TAC DFT modelresearch_0468__mat__cu_tac | Model · Model System · Model | Periodic DFT model using projector-augmented plane-wave method in VASP. | SI p.3 · Theoretical Calculation |
| compressed Cu-TAC pelletresearch_0468__mat__cu_tac | Pellet · Target Sample · Pristine Framework | Compressed pellet used for two-point-probe conductivity measurements. | main p.4 · Results and Discussion · Figure 3a |
| as-synthesised Cu-TAC powderresearch_0468__mat__cu_tac | Powder · Target Sample · Pristine Framework | Dark black powder obtained from sealed-vial solvothermal reaction and washed with DMF, water and ethanol. | SI p.8 · Synthesis of Cu-TAC |
| HHB/HHTP/6OH-COR/6OH-TAC molecular DFT modelsresearch_0468__mat__sixoh_tac | Model · Model System · Model | Gaussian 09 B3LYP/6-31G** molecular models for LUMO/HOMO and ESP maps. | SI p.3 · Theoretical Calculation · Figure S8 |
| 6OH-TAC electroderesearch_0468__mat__sixoh_tac | Electrode · Pristine Control · Composite | 70:20:10 6OH-TAC/Ketjen Black/CMC slurry in water coated on Cu foil, dried at 80 degC for 12 h under vacuum.Cu foil current collector | SI p.2 · Electrochemical Measurements |
| 6OH-TAC monomerresearch_0468__mat__sixoh_tac | Powder · Pristine Control · Unknown | Black precipitate obtained after demethylation, washing to neutral and drying. | SI p.8 · Synthesis of 6OH-TAC · Figure S7 |