Chen M., Wu T., Niu L. et al. · Advanced Materials · 2024 · 2403202
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.
Adding ACN to [Bmim][PF6] at nIL:nsol = 0.107 gives more than 100% capacitance enhancement and about sixfold faster charging in Ni3(HITP)2 c-MOF supercapacitors.
Caveat: Capacity and charging-speed enhancement are supported by both MD and experiment, but several mechanistic transport values come from simulations or figure estimates.
8 · Conclusion · Linked to 4 structured results
Because of the regular pore structure of c-MOFs, transmission-line models using MD-derived capacitance and ionic conductivity align with experimental CV and GCD curves without fitting parameters.
Caveat: Alignment is shown graphically and in selected reported capacitance values; full digitised residuals are not provided.
4 · 2.2 Quantitative Comparison with Experiment · Figure 2d,e · Linked to 4 structured results
The authors attribute the close-to-theoretical 1023 m2 g-1 BET surface area of Ni3(HITP)2 to preheating for better crystallisation and impurity removal by solvent exchange.
Caveat: The attribution is plausible but not independently isolated by a control synthesis within the extracted text.
3 · 2.2 Quantitative Comparison with Experiment · Figure 2b,c · Linked to 3 structured results
ACN acts as an ionophobic agent in c-MOF pores, occupying pore volume, weakening cation-anion interactions and increasing free counterions/net charge storage.
Caveat: Mechanistic assignment is based on MD distributions/RDF/coordination and PMF analyses, not direct experimental pore-resolved observation.
6 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3 · Linked to 4 structured results
ACN separates counterion and co-ion motion paths, reducing ion collisions/traffic jams and lowering the cation insertion energy barrier, which accelerates charging.
Caveat: The traffic-controller terminology is interpretive but tied to MD trajectory, survival-probability and PMF calculations.
8 · 2.4 Mechanism of Solvent-Accelerated Charging Dynamics · 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 |
|---|---|---|---|
| [Bmim][PF6]/ACN electrolyte | 1-butyl-3-methylimidazolium hexafluorophosphate plus acetonitrile | unknown · UnknownIonic-liquid/organic-solvent electrolyte; optimum nIL:nsol ratio reported as 0.107. | 2 · 2.1 Effects of Adding Solvent on Capacitive Performance · Figure 1; Figure S1 |
| Ni3(HITP)2 conductive MOFBrowse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2Ni nodes in a conductive metal-organic framework · 2,3,6,7,10,11-hexaiminotriphenylene / HATP-derived hexaaminotriphenylene linker | 2D · PristineCrystalline conductive MOF with hexagonal pores; PXRD matches simulated and reported Ni3(HITP)2 structure. | 1 · Introduction |
| Ni3(HITP)2 c-MOF supercapacitor model systemsBrowse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2 electrodes with [Bmim][PF6] or [Bmim][PF6]/ACN electrolyteNi in modelled Ni3(HITP)2 electrodes · HITP-derived framework in modelled Ni3(HITP)2 electrodes | 2D · Model SystemTwo identical symmetric conductive MOF electrodes, each a stack of 18 conductive MOF layers, separated by electrolyte in constant-potential MD. | 9 · Experimental Section - Molecular Dynamics Simulations |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| bulk [Bmim][PF6]/ACN electrolyte ratio seriesresearch_0808__mat__mat_bmim_pf6_acn_electrolyte | Unknown · Paper Level Unspecified · Unknown | IL and solvent mixed to homogeneity at room temperature before conductivity measurement.sealed glass vessel for conductivity measurement | 9 · Experimental Section - Conductivity Measurements of Electrolytes · Table S1; Figure S1 |
| MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACNresearch_0808__mat__mat_ni3_hitp2_model_supercapacitor | Model · Model System · Model | Constant-potential MD model with 486 ion pairs and 4532 ACN molecules at nIL:nsol = 0.107.box size 4.3794 x 3.79268 x 40 nm; electrode length 5.855 nm | 2 · Supplementary Note 1 · Table S2 |
| MD model: Ni3(HITP)2 supercapacitor with pure [Bmim][PF6]research_0808__mat__mat_ni3_hitp2_model_supercapacitor | Model · Model System · Model | Constant-potential MD model with 1540 cation-anion pairs and no solvent.box size 4.3794 x 3.79268 x 40 nm; electrode length 5.855 nm | 2 · Supplementary Note 1 · Table S2 |
| binder-free Ni3(HITP)2 MOF pellet electroderesearch_0808__mat__mat_ni3_hitp2 | Electrode · Target Sample · Pristine Framework | MOF pellet electrode assembled in an Ar-filled glovebox; no binders or conductive additives.graphite/current collector in two-electrode cell · 105 um pellet thickness; 7 mm diameter; mass loading approx. 6 mg cm-2 | 9 · Experimental Section - Electrochemical Measurements · Figure S9 |
| near-ideal Ni3(HITP)2 crystallite powderresearch_0808__mat__mat_ni3_hitp2 | Powder · Target Sample · Pristine Framework | Black precipitate after 65 deg C synthesis, centrifugation, water/methanol solvent exchange and vacuum drying; activated at 90 deg C under vacuum for N2 sorption. | 3 · 2.2 Quantitative Comparison with Experiment · Figure 2 |