Electrochemistry Application — Discovery of Dual Ion-Electron Conductivity of Metal-Organic Frameworks via Machine Learning-Guided Experimentation

7 measurement groups · 19 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Cyclic voltammetry

Voltammetry

H2L linker in 0.1 M KOH for CV · Electrode

0.1 M KOH; glassy carbon working electrode, Pt wire auxiliary electrode, Ag/AgCl reference; scan rate 100 mV s-1; potential window -0.8 to 0.8 V stated for electrochemical measurements.

Atmosphere: N2-purged electrolyte with nitrogen blanket
Geometry: three-electrode electrochemical cell
Context: linker control
Measurement source: S11 · Working Electrode Preparation for Cyclic Voltammetry · Figure S9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
H2L CV oxidation peak current	2.423 microA at 0.14 V vs Ag/AgCl	—	—	Text Exact Reported	1148 · 4.2.2 Optical and Electrical Properties · Figure S9
H2L CV oxidation peak potential	0.14 V vs Ag/AgCl	—	—	Text Exact Reported	1148 · 4.2.2 Optical and Electrical Properties · Figure S9
H2L CV reduction peak current	-2.687 microA at 0.01 V vs Ag/AgCl	—	—	Text Exact Reported	1148 · 4.2.2 Optical and Electrical Properties · Figure S9
H2L CV reduction peak potential	0.01 V vs Ag/AgCl	—	—	Text Exact Reported	1148 · 4.2.2 Optical and Electrical Properties · Figure S9

Cyclic voltammetry

Voltammetry

MOF 1 glassy-carbon working electrode slurry · Electrode

0.1 M KOH; three-electrode configuration; scan rate 100 mV s-1; potential window -0.8 to 0.8 V; working-electrode preparation in SI.

Atmosphere: N2-purged electrolyte with nitrogen blanket
Geometry: three-electrode electrochemical cell
Context: pristine framework
Measurement source: S11 · Working Electrode Preparation for Cyclic Voltammetry · Figure S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 1 cathodic peak potential	-0.31 V	—	—	Text Exact Reported	1149 · 4.2.2 Optical and Electrical Properties · Figure S10

Electrochemical impedance spectroscopy (EIS)

Impedance spectroscopy

MOF 1 as-synthesised crystals/pellet · Pellet

Gamry 1010E with FRA; 0.1 Hz to 100 kHz; two-electrode configuration; 10 mV amplitude; fitted with [Rs(R1Q)(R2Q)([R3W]CR4)] equivalent circuit.

Temperature: 298
Atmosphere: room temperature; electrolyte/medium details not fully specified in main text
Geometry: two-electrode EIS
Context: pristine framework
Measurement source: S12 · Equivalent circuit of fitting the electrochemical impedance spectroscopy data · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 1 equivalent-circuit R1	2.97E+06 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 1 equivalent-circuit R2	8.00E+05 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 1 equivalent-circuit R3	3.80E+06 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 1 equivalent-circuit R4	2.04E+05 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 1 equivalent-circuit Rs	2.25E+03 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4

Mott-Schottky analysis

MOF 1 activated/vacuum-dried pellet · Pellet

1/C2 plotted against applied potential using real impedance at 1 kHz in dark conditions; flat-band potential from x-axis extrapolation.

Atmosphere: dark conditions
Geometry: photoelectrode/electrolyte interface
Context: pristine framework
Measurement source: 1149 · 4.2.2 Optical and Electrical Properties · Figure 7a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 1 flat-band potential	0.61 V	—	—	Text Exact Reported	1149 · 4.2.2 Optical and Electrical Properties · Figure 7a

Cyclic voltammetry

Voltammetry

MOF 2 glassy-carbon working electrode slurry · Electrode

0.1 M KOH; three-electrode configuration; scan rate 100 mV s-1; potential window -0.8 to 0.8 V; working-electrode preparation in SI.

Atmosphere: N2-purged electrolyte with nitrogen blanket
Geometry: three-electrode electrochemical cell
Context: pristine framework
Measurement source: S11 · Working Electrode Preparation for Cyclic Voltammetry · Figure S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 2 cathodic peak potential	-0.24 V	—	—	Text Exact Reported	1149 · 4.2.2 Optical and Electrical Properties · Figure S10

Electrochemical impedance spectroscopy (EIS)

Impedance spectroscopy

MOF 2 as-synthesised crystals/pellet · Pellet

Gamry 1010E with FRA; 0.1 Hz to 100 kHz; two-electrode configuration; 10 mV amplitude; fitted with [Rs(R1Q)(R2Q)([R3W]CR4)] equivalent circuit.

Temperature: 298
Atmosphere: room temperature; electrolyte/medium details not fully specified in main text
Geometry: two-electrode EIS
Context: pristine framework
Measurement source: S12 · Equivalent circuit of fitting the electrochemical impedance spectroscopy data · Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 2 equivalent-circuit R1	8.00E+05 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 2 equivalent-circuit R2	4.87E+04 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 2 equivalent-circuit R3	5.64E+05 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 2 equivalent-circuit R4	1.41E+05 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 2 equivalent-circuit Rs	1.60E+03 ohm	—	—	SI Table Exact Reported	S12 · Equivalent circuit fitting · Table S4
MOF 2 lower charge-transfer resistance by EISMarked as a best value within this paper	smaller semicircular arc compared to 1	—	—	Qualitative Qualitative	1149 · 4.2.2 Optical and Electrical Properties · Figure 5b; Table S4

Mott-Schottky analysis

MOF 2 activated/vacuum-dried pellet · Pellet

1/C2 plotted against applied potential using real impedance at 1 kHz in dark conditions; flat-band potential from x-axis extrapolation.

Atmosphere: dark conditions
Geometry: photoelectrode/electrolyte interface
Context: pristine framework
Measurement source: 1149 · 4.2.2 Optical and Electrical Properties · Figure 7b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MOF 2 flat-band potential	0.9 V	—	—	Text Rounded Reported	1149 · 4.2.2 Optical and Electrical Properties · Figure 7b