Pham H.T.B., Fang X., Choi J.Y. et al. · Chem · 2025 · 102487
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.
Ni-HATC has substantially higher conductivity than Cu-HATC and Cu-HHTC under identical pressed-pellet conditions.
Caveat: The comparison uses the reported pressed-pellet conductivities measured under identical conditions; the higher thin-film value is not used in this comparison.
4 · Electronic properties · Linked to 3 structured results
Ni-HATC is assigned as eclipsed AA hexagonal P6/mmm, while Cu-HATC is assigned as slipped AA triclinic P1.
Caveat: Assignments are based on PXRD fitting/Pawley refinement rather than single-crystal diffraction.
S21-S31 · PXRD refinement · Figures S24 and S38; Tables S1 and S2 · Linked to 4 structured results
The HATC macrocycle gives Ni-HATC bimodal porosity with mesoporous channels and small intrinsic pockets probed by CO2.
Caveat: Dominant N2 pore-width value is described as aligning with simulation but not numerically tabulated in text.
p. 3 · Synthesis and characterization of Ni-HATC · Linked to 3 structured results
The 1000 m2/g surface area of Ni-HATC is reported to outperform typical metallic EC-MOF surface areas while retaining high conductivity.
Caveat: The external literature values underlying the authors' comparison were not added as first-hand material rows; only this paper's Ni-HATC values are structured here.
4 · Electronic properties · Linked to 3 structured results
The [NiN4] coordination of electron-rich HATC delocalises charge more effectively than Cu-HATC and Cu-HHTC analogs.
Caveat: Based on comparison across three analogs; crystalline Ni-HHTC was not obtained.
p. 5 · Electronic properties of structural analogs · Linked to 5 structured results
Ni-HATC thin films retain bulk-like crystallinity and morphology while showing higher conductivity than pressed pellets.
Caveat: The film-to-bulk structural and morphological comparisons are qualitative; the conductivity values are separately reported quantitative measurements.
4 · Thin-film characterisation · Linked to 4 structured results
Attempts to synthesise crystalline Ni-HHTC did not succeed, attributed to lower reversibility of Ni-O bonds compared with Cu-O bonds.
Caveat: This is a reported failed synthesis and an author-attributed explanation, not a characterised Ni-HHTC product or a directly measured mechanistic result.
4 · Electronic properties
Cu-HATC and Cu-HHTC show semiconducting behaviour with activated transport and optical/DFT band gaps.
Caveat: Spin-down DFT channels are metallic, but the authors attribute lack of experimental observation to minority spin populations.
p. 5 · Electronic properties of structural analogs · Linked to 6 structured results
Ni-HATC combines metallic charge transport with high porosity, reaching 20 S/cm in thin films, 3 S/cm in pellets, and 1000 m2/g BET surface area.
Caveat: Metallic behaviour is supported by temperature-dependent conductivity, UPS, and DFT; absolute temperature-dependent conductivity points are not tabulated.
p. 1 · Summary · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu-HATC | Cu3(HATC)2 (nominal M3L2 framework)Cu nodes; Cu-HATC XPS shows Cu(I) and Cu(II) features · HATC | 2D · PristineSlipped AA layered packing; triclinic P1; a=28.16 A, b=28.16 A, c=3.31 A | p. 4 · Electronic properties of structural analogs · Figure 3A; Table S2 |
| Cu-HHTC | Cu3(HHTC)2 (nominal M3L2 framework)Cu nodes; [CuO4] coordination motif discussed for HHTC analog · 2,3,8,9,14,15-hexahydroxytribenzocyclyne (HHTC) | 2D · PristinePXRD compared with Ni-HATC and Cu-HATC; literature/reported synthesis followed | S34 · Synthesis and characterization of Cu-HHTC · Figure S43 |
| Ni-HATC / Ni3(HATC)2 | Ni3(HATC)2Ni nodes; [NiN4] coordination; Ni(II) from XPS · 2,3,8,9,14,15-hexaaminotribenzocyclyne (HATC) | 2D · PristineAA-eclipsed layered packing; hexagonal P6/mmm; a=b=27.04 A, c=3.30 A | p. 3 · Synthesis and characterization of Ni-HATC · Figure 2; Table S1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Cu-HATC CV composite electrode inkresearch_0278__mat__cu_hatc | Electrode · Composite Sample · Composite | MOF/Super P/PTFE ink homogenised with ethanol, drop-cast, dried at 65 C for 15 minglassy carbon electrode | S2 · Cyclic voltammetry measurements |
| Cu-HATC monolayer modelresearch_0278__mat__cu_hatc | Model · Model System · Model | DFT+U ferromagnetic monolayer modelmonolayer with >15 A vacuum layer | S2 · Computational details |
| Cu-HATC pressed pelletresearch_0278__mat__cu_hatc | Pellet · Pristine Control · Pristine Framework | pressed pellet measured by four-point probe under same pellet protocolmeasured by caliper | p. 4 · Electronic properties of structural analogs · Figure 3B |
| Cu-HATC powdersresearch_0278__mat__cu_hatc | Powder · Pristine Control · Pristine Framework | black solids dried in vacuum oven at 70 C, 20 mTorr, 1 h | p. 6 · Methods - Synthesis of Cu-HATC |
| Cu-HHTC monolayer modelresearch_0278__mat__cu_hhtc | Model · Model System · Model | DFT+U ferromagnetic monolayer modelmonolayer with >15 A vacuum layer | S2 · Computational details |
| Cu-HHTC pressed pelletresearch_0278__mat__cu_hhtc | Pellet · Pristine Control · Pristine Framework | pressed pellet measured by four-point probe under same pellet protocolmeasured by caliper | p. 4 · Electronic properties of structural analogs · Figure 3B |
| Cu-HHTC powdersresearch_0278__mat__cu_hhtc | Powder · Pristine Control · Pristine Framework | black solid product; washed and vacuum dried at 70 C | S34 · Synthesis and characterization of Cu-HHTC |
| Ni-HATC CV composite electrode inkresearch_0278__mat__ni_hatc | Electrode · Composite Sample · Composite | MOF/Super P/PTFE ink homogenised with ethanol, drop-cast, dried at 65 C for 15 minglassy carbon electrode | S2 · Cyclic voltammetry measurements |
| Ni-HATC monolayer modelresearch_0278__mat__ni_hatc | Model · Model System · Model | DFT+U ferromagnetic monolayer modelmonolayer with >15 A vacuum layer | S2 · Computational details |
| Ni-HATC pressed pelletresearch_0278__mat__ni_hatc | Pellet · Target Sample · Pristine Framework | approximately 5 mg pressed in 5 mm die under 1.5 tonsmeasured by caliper; pellet diameter 5 mm | p. 6 · Methods - Materials and instrumentations |
| Ni-HATC bulk powdersresearch_0278__mat__ni_hatc | Powder · Target Sample · Pristine Framework | black solids dried in vacuum oven at 70 C, 20 mTorr, 1 h | p. 6 · Methods - Synthesis of bulk powder Ni-HATC |
| Ni-HATC thin film on glassresearch_0278__mat__ni_hatc | Thin Film · Target Sample · Pristine Framework | in situ growth on cleaned 20 mm x 15 mm x 1 mm glass slide; washed with DMF and acetone; vacuum driedglass slide · approximately 100 nm by surface profilometry | p. 4 · Synthesis and characterization of Ni-HATC · Figure S28 |