Wang L., Daru A., Jangid B. et al. · Journal of the American Chemical Society · 2024 · 12063-12073
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-for-Fe substitution improves electrochemical stability and enables surface-controlled pseudocapacitive charge storage in Ni3(THT)2 electrodes.
Caveat: CV measurements are made on composite carbon-paper electrodes containing conductive carbon and PVDF binder.
7 · Conclusions · Figure 7 · Linked to 4 structured results
Direct synthesis of Ni3(THT)2 from stannylated SnTHT and Ni salts was unsuccessful, making the transmetalation route the reported access to this Ni material.
Caveat: The failed reaction is described as a synthetic note without detailed failed-condition table.
3 · Results and Discussion
Aliovalent substitution of Fe(III) by Ni(II) in the M3(THT)2 lattice induces in situ oxidation of the THT linker and gives a Ni(II) bis(dithiolene) framework rather than a simple isovalent analogue.
Caveat: Oxidation-state assignment is supported by spectroscopy and computation rather than single-crystal structure or direct formal charge measurement.
4 · Results and Discussion · Figure 3; Figures S10-S11 · Linked to 4 structured results
Ni3(THT)2 behaves as a small-band-gap semiconductor with hopping as the major charge-transport mechanism.
Caveat: Nearest-neighbour hopping and Mott VRH both fit different aspects/ranges of the conductance data.
5 · Bulk Electronic Structure · Figure 4; Figure S19 · Linked to 4 structured results
The higher conductivity of Ni3(THT)2 relative to Fe3(THT)2 is attributed to greatly enhanced Hall mobility despite lower carrier concentration.
Caveat: Hall values are measured on pressed pellets, so grain boundaries and contact geometry may influence absolute values.
5 · Bulk Electronic Structure · Figure S18 · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Fe3(THT)2 | Fe3(THT)2Fe bis(dithiolene) motifs; oxidized material described as having Fe3+ centres with formally THT 4.5- linkers · THT, triphenylenehexathiolate / triphenylenehexathiol-derived dithiolene linker | 2D · PristinePreviously reported THT-based 2D conductive MOF used here as oxidized starting material and control; related hexagonal stacked framework model used for Ni Rietveld refinement. | 2 · Introduction and Results · Figure 2A |
| Ni3(THT)2 | Ni3(THT)2; Rietveld unit-cell formula C36H12Ni3S12; elemental analysis indicates residual DMF in powder batchessquare-planar Ni bis(dithiolene) units; Ni assigned primarily Ni(II) · THT, triphenylenehexathiolate / triphenylenehexathiol-derived dithiolene linker, formal oxidized THT3- linkers | 2D · PristineLayered 2D conductive MOF with hexagonal P6/mmm model, AA-like stacking, preserved crystallinity and hexagonal HRTEM lattice after transmetalation from Fe3(THT)2. | 2 · Results and Discussion - Synthesis, Structure, and Component Redox States · Figure 1D; Figure 2; Table S3 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Fe3(THT)2 coated conductive-paper electroderesearch_0101__mat__mat_fe3_tht2 | Electrode · Pristine Control · Composite | Fe3(THT)2 coated onto conductive paper as working electrode for three-electrode CV comparisonconductive carbon paper | 6 · Electrochemical Properties · Figure S24 |
| Fe3(THT)2 PBC-DFT comparison model systemsresearch_0101__mat__mat_fe3_tht2 | Model · Model System · Model | HSE06-D3BJ broken-symmetry comparison models BS7h and BS8hsingle unit cell | 6 · Computational Modeling · Figure 6; Table S9 |
| Freshly made Fe3(THT)2 powderresearch_0101__mat__mat_fe3_tht2 | Powder · Pristine Control · Pristine Framework | freshly prepared Fe3(THT)2 used as oxidized starting material for transmetalation and as structural/electrochemical comparison | 2 · Results and Discussion · Figures 2, 3, S4-S5, S8, S10-S11, S24 |
| Ni3(THT)2/Super P/PVDF carbon-paper electroderesearch_0101__mat__mat_ni3_tht2 | Electrode · Composite Sample · Composite | Ni3(THT)2, Super P carbon black, and PVDF mixed 80:10:10 in NMP in glovebox; slurry drop-cast and dried under vacuum at 50 deg C2.5 cm x 1 cm Toray conductive carbon paper · active material loading about 1-2 mg per sample | 8 · Experimental Section - Electrode Fabrication and Electrochemical Measurements · Figure 7; Figures S25-S26 |
| Ni3(THT)2 Hall-bar pressed pelletresearch_0101__mat__mat_ni3_tht2 | Pellet · Target Sample · Pristine Framework | pressed sample pellet cut/contacted as a 6 mm x 3 mm Hall bar in argon glovebox and mounted in N2 gloveboxspecific gold contacts; mounted to DC Resistivity/ETO PPMS puck by indium-wire bonding · 0.452 mm for Sample-1; 0.673 mm for Sample-2 | 8 · Experimental Section - Variable Temperature Conductivity and Hall Effect Measurements · Figures S17-S19; Table S5 |
| Ni3(THT)2 PBC-DFT model systemsresearch_0101__mat__mat_ni3_tht2 | Model · Model System · Model | HSE06-D3BJ and PBE+U broken-symmetry periodic modelssingle unit cell; double-stack model repeated once along z for SI check | 5 · Computational Modeling · Figure 5; Tables S6-S8, S10 |
| Ni3(THT)2 pressed pellet for four-probe and Seebeck measurementsresearch_0101__mat__mat_ni3_tht2 | Pellet · Target Sample · Pristine Framework | around 20 mg powder pressed into 8 mm pellet; about 100 nm Au contacts deposited by thermal evaporation in gloveboxgold electrical contacts on pressed pellet · 200-400 um general; Table S4 batches 375.92, 447.04, and 528.32 um | 8 · Experimental Section - Four-Probe Conductivity and Seebeck Coefficient Measurements · Figure S13; Table S4 |
| Ni3(THT)2 black powderresearch_0101__mat__mat_ni3_tht2 | Powder · Target Sample · Pristine Framework | black powder obtained after three 0.2 M NiCl2.6H2O/DMF soaks, washed with DMF and CH3CN, and dried under vacuum overnight at room temperature | 7 · Experimental Section - Synthesis of Ni3(THT)2 |