Miner E.M., Gul S., Ricke N.D. et al. · ACS Catalysis · 2017 · 7726-7731
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.
Acidic conditions may partially decompose Ni3(HITP)2 via protonation of imine nitrogens and ligand dissociation from Ni2+ centres.
Caveat: Presented as a possible explanation for hysteresis rather than direct structural proof of decomposition.
S26 · Supplementary Notes · Figure S4 · Linked to 3 structured results
The fractional H+ order is not explained by increased conductance at lower pH because Ni3(HITP)2 resistance increased as pH decreased.
Caveat: Resistance data show hysteresis and possible partial acid decomposition.
7728 · Results and Discussion · Figure S4 · Linked to 3 structured results
Electron delocalisation in the extended conductive MOF lattice is essential for ORR catalysis relative to the Ni(ISQ)2 molecular analogue.
Caveat: Comparison uses a molecular analogue that resembles part of the MOF but lacks the extended lattice.
7730 · Results and Discussion · Figure S11 · Linked to 3 structured results
The active site for catalytic O2 reduction in Ni3(HITP)2 is ligand-based rather than metal-based.
Caveat: Based on combined electrokinetic, XAS and DFT evidence; DFT uses finite molecular fragments.
7728-7729 · Results and Discussion · Figure 5, Figure 6 · Linked to 4 structured results
The rate-limiting step is first-electron transfer and O2 binding to beta-C of the ligand to form a superoxide adduct.
Caveat: Mechanistic assignment depends on electrokinetic interpretation and fragment DFT energetics.
7729 · Results and Discussion · Scheme 1 · Linked to 5 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ni3(HITP)2Browse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2; crystal-structure formula cited as Ni3(C18H12N6)2Ni, square-planar divalent Ni-N coordination · HITP = 2,3,6,7,10,11-hexaiminotriphenylene / hexaaminotriphenylene-derived ligand | 2D · PristineElectrically conductive 2D MOF with slipped-parallel layer model; interlayer distance 3.33 Angstrom from previously reported crystal structure. | 7726 · Introduction · Figure 1 |
| Ni3(HITP)(ISQ)3 model fragment | Ni3(HITP)(ISQ)3Three Ni atoms bound to a central HITP3- ligand · central HITP3- ligand terminated with o-diiminobenzosemiquinonate ligands | 0D · Model SystemNeutral molecular fragment used for DFT modelling of O2 binding on Ni3(HITP)2. | 7728 · Results and Discussion · Figure 6 |
| Ni(ISQ)2 | Ni(ISQ)2Ni complex · ISQ = o-diiminobenzosemiquinonate | 0D · Model SystemMolecular analogue/control for Ni3(HITP)2. | 7729-7730 · Results and Discussion · Figure 8 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni3(HITP)2 film on glassy carbon working electroderesearch_0816__mat__mat_ni3_hitp2 | Electrode · Target Sample · Pristine Framework | film on polished glassy carbon; used for CV, O2-order, Tafel and H+-order electrochemistryglassy carbon working electrode | S3-S4 · Methods |
| Ni3(HITP)2 film on gold interdigitated electroderesearch_0816__mat__mat_ni3_hitp2 | Electrode · Target Sample · Pristine Framework | in situ-grown film; dried under dynamic vacuum and stored under N2 for 12 hgold interdigitated electrode on corundum substrate | S6 · Probing the effect of the electrical resistance |
| Ni3(HITP)2 film on ITO-coated PET electroderesearch_0816__mat__mat_ni3_hitp2 | Electrode · Target Sample · Pristine Framework | in situ-grown film; washed, dried under dynamic vacuum, packed under argonITO-coated polyethylene terephthalate (PET) | S8 · X-ray absorption spectroscopy of Ni3(HITP)2 |
| Ni3(HITP)(ISQ)3 DFT fragmentresearch_0816__mat__mat_ni3_hitp_isq3_model | Model · Model System · Model | neutral computational fragment | S12 · Computational details |
| Ni(ISQ)2 molecular analogueresearch_0816__mat__mat_ni_isq2 | Powder · Pristine Control · Model | deep blue/black precipitate; washed and dried; stored under N2 for 12 h | S11 · Cyclic voltammetry of Ni(ISQ)2 |
| Ni(ISQ)2 dropcast on glassy carbon and ITOresearch_0816__mat__mat_ni_isq2 | Electrode · Pristine Control · Model | 2 x 5 uL dropcast from acetone suspension on each electrodeglassy carbon and ITO | S12 · Deposition of Ni(ISQ)2 onto the working electrodes |