Yan J., Cui Y., Xie M. et al. · Angewandte Chemie - International Edition · 2021 · 24467-24472
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.
The high lithium-storage performance of Cu-HHTQ is attributed to synergistic redox activity from TQ units and CuO4 units immobilised in the conductive MOF.
Caveat: Electrode contains conductive carbon and binder; mechanistic spectroscopy is ex situ.
main p.5 / article p.24471 · Summary · Figures S29-S32 · Linked to 4 structured results
Free TQ shows high first-discharge capacity but poor reversible capacity, attributed to dissolution in electrolyte.
Caveat: Solubility is proposed from electrochemical behaviour; no direct solubility measurement is reported in the extracted text.
main p.4 / article p.24470 · Results and discussion · Figure 3a · Linked to 3 structured results
Cu-HHTQ is assigned as a crystalline 2D honeycomb conductive MOF with eclipsed AA stacking.
Caveat: No local CIF was provided; assignment relies on reported Pawley refinement and microscopy.
main p.2 / article p.24468 · Results and discussion · Figure 1b-c · Linked to 8 structured results
The authors link the conductivity, porosity and continuous pores of Cu-HHTQ to fast ion/electron transport and good rate performance.
Caveat: Mechanistic link is inferred by authors from structure and electrochemical performance rather than directly measured transport kinetics.
main p.3 / article p.24469 · Results and discussion · Figure 2 · Linked to 5 structured results
Pristine Cu-HHTQ behaves as a semiconductor, with conductivity increasing from 5 x 10-3 S cm-1 at 298 K to 2.6 x 10-2 S cm-1 at 400 K and an optical band gap of 1.18 eV.
Caveat: Conductivity measured on pressed pellets; no single-crystal or oriented-film anisotropy data reported.
main p.3 / article p.24469 · Results and discussion · Figures S12-S13 · Linked to 3 structured results
DFT and ex situ XPS support nine-electron lithiation/redox activity of TQ, with Li binding first near pyrimidine N atoms and later at terminal phenyl rings.
Caveat: The nine-electron pathway is computationally assigned and supported by ex situ XPS rather than direct in situ structural proof.
main p.4 / article p.24470 · Results and discussion · Figure 3d and Figure S27 · Linked to 7 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu-HHTQ | Cu1.5(C21H6N4O6); elemental-analysis formula also written as Cu3(HHTQ)2Copper ions in CuO4/dioxolene coordination units; Cu is initially assigned as Cu(II) by XPS. · 2,3,7,8,12,13-hexahydroxytricycloquinazoline (HHTQ) | 2D · PristineCrystalline 2D honeycomb conductive MOF with eclipsed AA stacking; simulated in P-62m with a = b = 25.41 A, c = 3.19 A, alpha = beta = 90 degrees, gamma = 120 degrees. | main p.2 / article p.24468 · Results and discussion · Figure 1 and Scheme 1c |
| 2,3,7,8,12,13-hexahydroxytricycloquinazoline (HHTQ) | C21H12N4O6Hexahydroxy tricycloquinazoline linker for Cu-HHTQ. | 0D · Model SystemMolecular linker/control used to prepare Cu-HHTQ. | SI S3 / rendered p004 · 2.2 Synthesis of HHTQ · Scheme S2 |
| Tricycloquinazoline (TQ) | C21H12N4Discrete nitrogen-rich heteroaromatic molecule used as redox-active precursor/control. | 0D · Model SystemMolecular organic redox-active control and DFT model system. | SI S3 / rendered p004 · 2.1 Synthesis of TQ · Scheme S1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Cu-HHTQ composite working electroderesearch_0803__mat__cu_hhtq | Electrode · Composite Sample · Composite | Slurry-cast electrode assembled in CR2032 half-cells with lithium counter electrode.Cu foil current collector | SI S2 / rendered p003 · 1.3 Electrochemical Measurements |
| Pressed-pellet Cu-HHTQ sampleresearch_0803__mat__cu_hhtq | Pellet · Target Sample · Pristine Framework | Pressed pellet measured by a four-contact probe. | SI S2 / rendered p003 · 1.2 Characterization Methods · Figure S12 |
| Pristine Cu-HHTQ black powderresearch_0803__mat__cu_hhtq | Powder · Target Sample · Pristine Framework | Solvothermally synthesised, filtered, washed, and vacuum dried at 120 C overnight. | SI S4 / rendered p005 · 2.3 Synthesis of Cu-HHTQ |
| HHTQ composite working electroderesearch_0803__mat__hhtq | Electrode · Pristine Control · Composite | Prepared using the general electrode recipe and tested by CV.Cu foil current collector | SI S16 / rendered p017 · 14. Electrochemical performance of TQ and HHTQ · Figure S23 |
| Pristine HHTQ dark-brown powderresearch_0803__mat__hhtq | Powder · Pristine Control · Unknown | Synthesised by a reported literature method. | SI S3 / rendered p004 · 2.2 Synthesis of HHTQ |
| TQ composite working electroderesearch_0803__mat__tq | Electrode · Pristine Control · Composite | Prepared using the general electrode recipe and tested in CR2032 lithium half-cells.Cu foil current collector | main p.4 / article p.24470 · Results and discussion · Figure 3 |
| TQ-xLi computational lithiation modelresearch_0803__mat__tq | Model · Model System · Model | Gaussian09 B3LYP-D3/6-31+G(d,p) calculations with DME PCM solvent. | SI S2-S3 / rendered p003-p004 · 1.5 Theoretical Calculation · Figures S27-S28 and Table S2 |
| Pristine TQ bright-yellow solidresearch_0803__mat__tq | Powder · Pristine Control · Unknown | Synthesised by ionothermal literature method; used as molecular redox-active control. | SI S3 / rendered p004 · 2.1 Synthesis of TQ · Scheme S1 |