Bashiri R., Lawson P.S., He S. et al. · Chemistry of Materials · 2025 · 1143-1153
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.
Only MOFs 1 and 2 among the ML-predicted and experimentally synthesised candidates were validated as coupled ion-electron conductive MOFs.
Caveat: The full list of predicted/synthesised candidates is in SI Tables S1-S3.
1146 · 3.1 Synthesis of MOFs · Linked to 6 structured results
Experimental validation of ML-predicted MOFs is limited by incomplete literature data, discontinued precursors, inadequate synthetic details, low yields, toxic chemicals and prolonged drying.
1150 · 5. Conclusions and Outlook
The N-Cu-O heterostructure in the trinuclear planar framework is proposed to improve electrical conductivity relative to conventional Cu-O and Cu-N bonding configurations.
Caveat: The detailed N-Cu-O heterostructure analysis is in Figure S11.
1150 · 4.2.2 Optical and Electrical Properties · Table 3; Figure S11 · Linked to 4 structured results
Copper and pyrazole-containing MOFs were prioritised because copper was frequent among ML-predicted conductive MOFs and pyrazoles provide strong sigma-donating and pi-accepting character.
Caveat: Cyanides were more frequent among linker motifs but were deprioritised by the authors because they are weak pi-acceptors.
1147 · 4.1 ML Predictions · Table 2 · Linked to 1 structured result
Activated samples show intrinsic electrical conductivity and a shift away from proton-dominated transport; activation may also cause partial pore collapse that disrupts conduction pathways.
Caveat: Figure S5 and detailed I-V data are in SI; only summary values and claims are available in the main article.
1149 · 4.2.2 Optical and Electrical Properties · Figures 6b-c; Figure S5 · Linked to 4 structured results
Mixed copper valence states and unsaturated Cu2+ sites promote charge delocalisation and through-bond charge transport between Cu3(mu3-OH) cores.
Caveat: XPS and CV figures are in SI; main text supplies key peak positions but not full spectra/fits.
1149 · 4.2.2 Optical and Electrical Properties · Figures S8, S10, S11 · Linked to 4 structured results
MOF 2 has higher room-temperature electrical conductivity than MOF 1, attributed to its anionic 3D porous framework containing NH4+ cations and H3O+ crystallisation molecules.
Caveat: The exact role of ions is mechanistic interpretation from the authors, not isolated by a separate control sample in the main text.
1148 · 4.2.2 Optical and Electrical Properties · Linked to 3 structured results
Mott-Schottky analysis indicates p-type behaviour in activated MOFs 1 and 2, consistent with hole conduction as the dominant mechanism after activation.
Caveat: Carrier densities were inferred qualitatively from slopes; numeric donor/carrier densities were not reported in the main text.
1149 · 4.2.2 Optical and Electrical Properties · Figure 7 · Linked to 2 structured results
The proton conductivities and low reported activation energies are interpreted as consistent with a Grotthuss proton-hopping mechanism through pore channels.
Caveat: The activation-energy unit in the main text is reported as meV and appears unusually small; value was preserved as reported.
1149 · 4.2.2 Optical and Electrical Properties · Figure 6a · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| ML-predicted conductive CoREMOF candidate set | variousPredominantly Cu among predicted conductive candidates; other motifs include Mn, Re, W, Cd, Co and Zn · Predicted motifs include cyanides, pyrazoles, amines, benzene, pyridyls, pyrimidines and azides | unknown · Model SystemComputational screening set of 60 CoREMOF structures classified as conductive by ensemble machine-learning models. | S2-S6 · Tables S1-S3 · Tables S1-S3 |
| 1H-pyrazole-4-carboxylic acid linker control | H2L; C4H4N2O21H-pyrazole-4-carboxylic acid | 0D · Model SystemMolecular ligand/control used for MOF synthesis and cyclic voltammetry. | 1146 · Synthesis of 1 |
| MOF 1, [Cu3(mu3-OH)(mu3-C4H2N2O2)3(H3O)].2C2H5OH.4H2O | [Cu3(mu3-OH)(mu3-C4H2N2O2)3(H3O)].2C2H5OH.4H2OTrinuclear planar Cu3(mu3-OH) cores with Cu(II) ions · 1H-pyrazole-4-carboxylate (C4H2N2O2, from H2L) | 3D · PristineF-43c space group; Cu(II) coordination mode of four; contains H3O+ cations and ethanol/water guests. | 1143 · Abstract |
| MOF 2, NH4[Cu3(mu3-OH)(mu3-C4H2N2O2)3].8H2O | NH4[Cu3(mu3-OH)(mu3-C4H2N2O2)3].8H2OTrinuclear planar Cu3(mu3-OH) cores with Cu(II) ions · 1H-pyrazole-4-carboxylate (C4H2N2O2, from H2L) | 3D · PristineFd-3c space group; Cu(II) coordination mode of five; anionic 3D porous framework with NH4+ cations and crystallisation water/H3O+ species; tetrahedral cages ca. 12.5 A inner diameter. | 1143 · Abstract |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| CoREMOF computational screening setresearch_0331__mat__mat_coremof_predicted_set | Model · Model System · Model | Computational representation of ca. 14,000 CoREMOF structures screened by ensemble classifiers and band-gap regression. | 1144 · Modeling Section · Figure 1 |
| H2L linker in 0.1 M KOH for CVresearch_0331__mat__mat_h2l_linker | Electrode · Pristine Control · Composite | 10 mg H2L and 200 uL EtOH slurry deposited on glassy carbon electrodeglassy carbon working electrode · 40 uL slurry deposited on electrode tip | S11 · Working Electrode Preparation for Cyclic Voltammetry · Figure S9 |
| MOF 1 activated/vacuum-dried pelletresearch_0331__mat__mat_mof_1 | Pellet · Target Sample · Pristine Framework | Activated at 80 deg C for 15 h before electrical characterisation; pressed 40 mg pellet.0.96 cm pellet diameter; 0.10-0.20 cm pellet thickness for conductivity measurements | 1146 · Conductivity Measurements |
| MOF 1 as-synthesised crystals/pelletresearch_0331__mat__mat_mof_1 | Pellet · Target Sample · Pristine Framework | Dark blue crystals washed with DI water and filtered under vacuum; 40 mg pressed into pellet for transport measurements.0.96 cm pellet diameter; 0.10-0.20 cm pellet thickness for conductivity measurements | 1146 · Synthesis of 1; Conductivity Measurements |
| MOF 1 glassy-carbon working electrode slurryresearch_0331__mat__mat_mof_1 | Electrode · Target Sample · Composite | 30 mg powdered MOF in 5% PEG/EtOH/acetic anhydride slurry; sonicated and drop-castglassy carbon working electrode · 40 uL slurry deposited on electrode tip | S11 · Working Electrode Preparation for Cyclic Voltammetry · Figures S9-S10 |
| MOF 1 100 mg humidity pelletresearch_0331__mat__mat_mof_1 | Pellet · Target Sample · Pristine Framework | 100 mg pellet exposed to humid chamber atmosphere from 30% to 98% RHcopper foil pieces in 3-D printed sample holder | S7 · Proton Conductivity Measurement under Different Humidities · Figure S2 |
| MOF 2 activated/vacuum-dried pelletresearch_0331__mat__mat_mof_2 | Pellet · Target Sample · Pristine Framework | Activated at 80 deg C for 15 h before electrical characterisation; pressed 40 mg pellet.0.96 cm pellet diameter; 0.10-0.20 cm pellet thickness for conductivity measurements | 1146 · Conductivity Measurements |
| MOF 2 as-synthesised crystals/pelletresearch_0331__mat__mat_mof_2 | Pellet · Target Sample · Pristine Framework | Crystals rinsed with DI water and filtered under vacuum; 40 mg pressed into pellet for transport measurements.0.96 cm pellet diameter; 0.10-0.20 cm pellet thickness for conductivity measurements | 1146 · Synthesis of 2; Conductivity Measurements |
| MOF 2 glassy-carbon working electrode slurryresearch_0331__mat__mat_mof_2 | Electrode · Target Sample · Composite | 30 mg powdered MOF in 5% PEG/EtOH/acetic anhydride slurry; sonicated and drop-castglassy carbon working electrode · 40 uL slurry deposited on electrode tip | S11 · Working Electrode Preparation for Cyclic Voltammetry · Figures S9-S10 |
| MOF 2 100 mg humidity pelletresearch_0331__mat__mat_mof_2 | Pellet · Target Sample · Pristine Framework | 100 mg pellet exposed to humid chamber atmosphere from 30% to 98% RHcopper foil pieces in 3-D printed sample holder | S7 · Proton Conductivity Measurement under Different Humidities · Figure S2 |