Electrochemistry Application — Rational Design of Conductive MOF-Based Diatomic Electrocatalysts for Selective Ammonia Synthesis

8 measurement groups · 34 results

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

Cyclic voltammetry double-layer capacitance fitting

Voltammetry

Cu99Ni1-DBCO on carbon cloth/carbon paper electrode · Electrode

Measurement source: p043 · Figure S33

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu30Ni70-DBCO double-layer capacitance from ECSA fitting	1.29 uF cm-2	—	—	Figure Axis Rounded Reported	p043
Cu99Ni1-DBCO double-layer capacitance from ECSA fitting	1.64 uF cm-2	—	—	Figure Axis Rounded Reported	p043
Cu-DBCO double-layer capacitance from ECSA fitting	1.68 uF cm-2	—	—	Figure Axis Rounded Reported	p043

Electrochemical impedance spectroscopy

Impedance spectroscopy

Cu99Ni1-DBCO on carbon cloth/carbon paper electrode · Electrode

Measurement source: p041 · Figure S31

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Relative charge-transfer resistance from EIS	Cu99Ni1-DBCO exhibited the lowest charge transfer resistance (Rct) among Cu-DBCO and Cu30Ni70-DBCO	—	—	Text Qualitative	p041 · Figure S31 text

Nitrite reduction and first-order rate constant analysis

Cu99Ni1-DBCO on carbon cloth/carbon paper electrode · Electrode

-0.9 V in 30 mL 0.1 M KHCO3 with 0.05 M KNO3 or 0.05 M KNO2; concentrations at 0, 20, 40, 60 min.

Temperature: ambient
Atmosphere: Ar
Geometry: electrochemical NO3RR/NO2RR cell
Context: MOF catalyst on electrode
Measurement source: 8 · Rate constant · Table S4; Figure S36

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu99Ni1-DBCO NO2- conversion rate at -0.8 VMarked as a best value within this paper	about 140 umol h-1 mgcat-1	—	visual estimate	Figure Axis Approximate	4 · Figure caption · Figure 3b
Cu99Ni1-DBCO nitrate-to-nitrite rate constant R1	0.00167 min-1	—	—	SI Table Exact Reported	later SI text · Table S4 · Table S4
Cu-DBCO nitrate-to-nitrite rate constant R1	0.00232 min-1	—	—	SI Table Exact Reported	later SI text · Table S4 · Table S4
Cu99Ni1-DBCO nitrite-to-ammonia rate constant R2Marked as a best value within this paper	0.00299 min-1	—	—	SI Table Exact Reported	later SI text · Table S4 · Table S4
Cu-DBCO nitrite-to-ammonia rate constant R2	0.00207 min-1	—	—	SI Table Exact Reported	later SI text · Table S4 · Table S4

NO3RR electrolysis in alkaline electrolyte

Cu99Ni1-DBCO on carbon cloth/carbon paper electrode · Electrode

Ar-saturated 1.0 M KOH + 0.1 M KNO3; applied potentials vs RHE.

Temperature: ambient
Atmosphere: Ar
Geometry: electrochemical cell
Context: MOF catalyst on carbon electrode
Measurement source: 3 · Figure caption · Figure 2d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Current density for Cu99Ni1-DBCO alkaline NO3RR	735.6 mA cm-2	—	—	Text Exact Reported	5 · Comparison of NO3RR Performance · Figure 2d
Faradaic efficiency for Cu99Ni1-DBCO alkaline NO3RR	ca. 80%	—	ca.	Text Approximate	5 · Comparison of NO3RR Performance · Figure 2d
NH3 yield rate for Cu99Ni1-DBCO in alkaline electrolyte	159.4 mg h-1 mgcat-1	—	—	Text Exact Reported	5 · Comparison of NO3RR Performance · Figure 2d

NO3RR electrolysis in H-type cell

Cu99Ni1-DBCO on carbon cloth/carbon paper electrode · Electrode

Ar-saturated 0.1 M KHCO3 + 0.05 M KNO3, pH 8.8; carbon cloth working electrode, Pt foil counter, Ag/AgCl reference; loading 0.3 mg cm-2.

Temperature: ambient
Atmosphere: Ar
Geometry: H-type two-compartment cell separated by Nafion117
Context: MOF catalyst on carbon cloth electrode
Measurement source: 5 · Electrochemical measurements

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Areal NH3 yield for Cu99Ni1-DBCO in KHCO3	0.44 mmol h-1 cm-2	—	—	SI Table Exact Reported	later SI text · Table S13 · Table S13
Faradaic efficiency for NH3/NH4+ in KHCO3	98.8 %	—	—	SI Table Exact Reported	later SI text · Table S13 · Table S13
NH3 yield rate for Cu99Ni1-DBCO in KHCO3	25.2 mg h-1 mgcat-1	—	—	SI Table Exact Reported	later SI text · Table S13 · Table S13
Cu99Ni1-DBCO FE at -0.9 V from Figure 2a	about 98 %	—	visual estimate	Figure Axis Approximate	3 · Figure caption · Figure 2a
Cu99Ni1-DBCO NH4+ selectivity at -1.1 V from Figure 2bMarked as a best value within this paper	about 100 %	—	visual estimate	Figure Axis Approximate	5 · Comparison of NO3RR Performance · Figure 2b
Cu95Co5-DBCO NH3 yield from screening figure	about 13 mg h-1 mgcat-1 at -0.9 V	—	visual estimate	Figure Axis Approximate	11 · Figure captions · Figure S1
Cu95Fe5-DBCO NH3 yield from screening figure	about 6.5 mg h-1 mgcat-1 at -0.9 V	—	visual estimate	Figure Axis Approximate	11 · Figure captions · Figure S1
Cu95Ni5-DBCO NH3 yield from screening figureMarked as a best value within this paper	about 22 mg h-1 mgcat-1 at -0.9 V	—	visual estimate	Figure Axis Approximate	11 · Figure captions · Figure S1
Cu99Ni1-DBCO NH3 yield at -1.1 V from Figure S5Marked as a best value within this paper	about 24-25 mg h-1 mgcat-1	—	visual estimate	Figure Axis Approximate	15 · Figure captions · Figure S5

NO3RR performance in alkaline electrolyte

Cu98.5Ni1.5-DBCO · Powder

1.0 M KOH + 0.1 M KNO3 at -1.1 V vs RHE.

Temperature: ambient
Atmosphere: Ar implied from electrochemical protocol
Geometry: carbon-supported catalyst electrode
Context: optimised pristine MOF catalyst as electrode coating
Measurement source: later SI text · Table S13 · Table S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Best areal NH3 yieldMarked as a best value within this paper	3.54 mmol h-1 cm-2	—	—	SI Table Exact Reported	later SI text · Table S13 · Table S13
Current density at best performanceMarked as a best value within this paper	752 mA cm-2	—	—	Text Exact Reported	7 · Rational Design · Figure 5b
Best NH3 Faradaic efficiencyMarked as a best value within this paper	98.9 %	—	—	SI Table Exact Reported	later SI text · Table S13 · Table S13
Text-reported NH3 Faradaic efficiency	98.5 %	—	—	Text Exact Reported	7 · Rational Design · Figure 5b
Applied potential for best Table S13 value	-1.1 V vs RHE	—	—	SI Table Exact Reported	later SI text · Table S13 · Table S13
Ammonia product selectivityMarked as a best value within this paper	100 %	—	—	Text Exact Reported	7 · Rational Design · Figure 5a
Best NH3 yield rateMarked as a best value within this paper	200.7 mg h-1 mgcat-1	—	—	SI Table Exact Reported	later SI text · Table S13 · Table S13

Long-term chronoamperometry stability

Chronoamperometry

Cu99Ni1-DBCO on carbon cloth/carbon paper electrode · Electrode

1.0 M KOH + 0.1 M KNO3 at -0.7 V vs RHE for 60 h, with electrolyte refresh events.

Temperature: ambient
Atmosphere: Ar
Geometry: electrochemical cell
Context: MOF catalyst on electrode
Measurement source: 3 · Figure caption · Figure 2e

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Stability FE after 60 h	>80% FE at above 200 mA cm-2 for 60 h	—	>	Text Approximate	5 · Comparison of NO3RR Performance · Figure 2e
Stability duration	60 h	—	—	Text Exact Reported	5 · Comparison of NO3RR Performance · Figure 2e

Zn-NO3 battery discharge and polarisation

Cu98.5Ni1.5-DBCO cathode in Zn-NO3 battery · Electrode

H-type cell; 30 mL catholyte 1.0 M KOH + 0.1 M KNO3; 30 mL anolyte 1 M KOH; bipolar membrane; scan rate 10 mV s-1.

Temperature: room temperature
Geometry: Zn plate anode and carbon-cloth-supported Cu98.5Ni1.5-DBCO cathode
Context: energy-storage application device
Measurement source: 7 · Assembly of the Zn-NO3 battery · Figure 5d-e; Table S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Theoretical capacity calculation of Zn	0.82 Ah/g	—	—	SI Table Exact Reported	later SI text · Table S12 · Table S12
Gravimetric energy densityMarked as a best value within this paper	1312 Wh/kg	—	—	SI Table Exact Reported	later SI text · Table S12 · Table S12
Open-circuit voltageMarked as a best value within this paper	1.60 V	—	—	Text Exact Reported	7 · Rational Design · Figure 5e
Power densityMarked as a best value within this paper	35.6 mW cm-2	—	—	Text Exact Reported	7 · Rational Design · Figure 5e