Shin S.-J., Gittins J.W., Golomb M.J. et al. · Journal of the American Chemical Society · 2023 · 14529-14538
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.
QM/MM simulations reproduce the experimental areal capacitance range for Cu3(HHTP)2 and provide mechanism-dependent upper and lower bounds.
Caveat: Experimental electrodes are composites and have lower accessible BET area than the ideal simulation-cell surface area.
14531 · Results and Discussion · Table 1 · Linked to 5 structured results
PTFE and/or acetylene black in the composite electrode reduces accessible Cu3(HHTP)2 surface area relative to the powder.
Caveat: The corrected electrode BET area is approximate and depends on subtracting additive contributions.
7 · Supplementary Fig. 6 · Supplementary Figure 6 · Linked to 3 structured results
Cu3(HITP)2 is predicted to have kinetic benefits for supercapacitors because electrolyte components diffuse faster in its pores than in Cu3(HHTP)2.
Caveat: The quantitative self-diffusion coefficients are plotted in SI figures but not tabulated in the text layer; extraction records only text-reported relative statements.
14534 · Modulating the EDL Structure with MOF Composition · Supplementary Figures 32-33 · Linked to 2 structured results
Changing the ligand from HHTP to HITP while maintaining a similar pore architecture increases the predicted average capacitance and modifies the EDL structure.
Caveat: Cu3(HITP)2 results are computational predictions only in this paper.
14534 · Modulating the EDL Structure with MOF Composition · Figure 6; Table 2 · Linked to 4 structured results
The experimental charging mechanism for Cu3(HHTP)2 with 1 M NEt4BF4 in acetonitrile is predicted to be dominated by cation movement.
Caveat: The paper explicitly states that further experimental work, such as in situ EQCM or NMR, is needed to confirm the prediction.
14531 · Results and Discussion · Linked to 4 structured results
Excess charges remain localised mainly on the organic linker while Cu shows only marginal charge-density change and remains Cu2+.
Caveat: Charge localisation is inferred from DFT-CES charge-density/DOS calculations and supporting prior/associated XANES context.
14532 · Polarization Phenomena of MOFs · Figure 4 · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu3(HHTP)2Browse family: Cu₃(HHTP)₂ / Cu–HHTP | Cu3(HHTP)2Cu coordinated by catecholate O donors; Cu maintained as Cu2+ in modelling and XANES context · HHTP = 2,3,6,7,10,11-hexahydroxytriphenylene | 2D · Pristine2D layered conductive MOF; PXRD compared with a hexagonal eclipsed P6/mmm crystal structure; model uses cylindrical one-dimensional hexagonal pores. | 14530 · Results and Discussion · Figure 1 |
| Cu3(HITP)2Browse family: Cu₃(HITP)₂ / Cu–HITP | Cu3(HITP)2Cu coordinated by imino N donor environment in the model · HITP = 2,3,6,7,10,11-hexaiminotriphenylene | 2D · Model SystemSecond 2D layered MOF model with similar pore size to Cu3(HHTP)2; studied computationally as a ligand-modified analogue. | 14534 · Modulating the EDL Structure with MOF Composition · Figure 6 |
| Graphite | C | unknown · Model SystemGraphite surface model used as a non-MOF computational comparison for the electrochemical interface. | 10 · Supplementary Fig. 9 · Supplementary Figure 9 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Composite Cu3(HHTP)2 freestanding electrode filmresearch_0776__mat__mat_cu_hhtp | Electrode · Target Sample · Composite | Freestanding film rolled from Cu3(HHTP)2, acetylene black and PTFE slurry; dried in vacuo at 100 deg C for at least 48 h.freestanding film; no current-collector substrate specified for the film · ca. 250 um | 14535 · Material Synthesis |
| Cu3(HHTP)2 powderresearch_0776__mat__mat_cu_hhtp | Powder · Pristine Control · Pristine Framework | Dark blue powder synthesised, washed, vacuum-filtered, dried under dynamic vacuum and stored in a N2-filled glovebox. | 14535 · Material Synthesis |
| Cu3(HHTP)2 QM/MM electrochemical interface modelresearch_0776__mat__mat_cu_hhtp | Model · Model System · Model | Quantum-mechanical MOF electrode with classical 1 M NEt4BF4/acetonitrile in cylindrical pores.two layers; (1 x sqrt(3)) rectangular unit cell, 20.4 A x 37.9 A x 7.24 A electrode | 14535 · Computational Details |
| Cu3(HITP)2 QM/MM electrochemical interface modelresearch_0776__mat__mat_cu_hitp | Model · Model System · Model | Quantum-mechanical Cu3(HITP)2 electrode model with classical electrolyte in pores.(1 x sqrt(3)) rectangular unit cell, 20.93 A x 38.65 A x 3.60 A | 14535 · Computational Details |
| Graphite electrochemical interface modelresearch_0776__mat__mat_graphite | Model · Model System · Model | Computational graphite-electrolyte interface model. | 10 · Supplementary Fig. 9 · Supplementary Figure 9 |