Electrochemistry Application — A Rationally Designed Iron–Dihydroxybenzoquinone Metal–Organic Framework as Practical Cathode Material for Rechargeable Batteries

12 measurement groups · 96 results

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

Cyclic voltammetry in three-electrode Swagelok cell

Voltammetry

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

1.5-3.8 V vs Li+/Li; scan rates 0.05, 0.1, 0.2, 0.5, 1.0 mV s-1; Fe2(DHBQ)3 working electrode, Li reference/counter.

Atmosphere: room temperature
Geometry: three-electrode Swagelok cell
Context: composite working electrode
Measurement source: 430 · 2.3. Electrochemical analysis · Fig. 3b,c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CV b value in anodic scan	b = 0.92	—	—	Text Exact Reported	430 · 2.3 · Fig. 3c
CV b value in cathodic scan	b = 0.74	—	—	Text Exact Reported	430 · 2.3 · Fig. 3c
CV b value for anodic peak from figure label	i_p,a b = 0.924, R2 = 0.9985	—	—	Figure Axis Exact Reported	430 · 2.3 · Fig. 3c
CV b value for cathodic peak from figure label	i_p,c b = 0.738, R2 = 0.9995	—	—	Figure Axis Exact Reported	430 · 2.3 · Fig. 3c

Galvanostatic cycling of dehydrated electrode

Galvanostatic cycling

Fe2(DHBQ)3_dehydrated electrode · Electrode

Li cell; electrode dried at 180 C in vacuum before assembly; compared with normal Fe2(DHBQ)3 electrode.

Atmosphere: room temperature
Geometry: CR2016 Li coin cell
Context: dehydrated composite electrode control
Measurement source: 429 · 2.2. Discharge-discharge performance · Fig. S14

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Dehydrated electrode reversible capacity at 50 mA g-1	260 mAh g-1 at 50 mA g-1	—	—	Text Exact Reported	429 · 2.2 · Fig. S14

Differential capacity dQ/dV analysis

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

Initial three Li-cell cycles at 50 mA g-1, 1.5-3.8 V vs Li+/Li.

Atmosphere: room temperature
Geometry: Li cell
Context: composite electrode
Measurement source: 430 · 2.3. Electrochemical analysis · Fig. 3a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
dQ/dV redox peak pair 1	2.64/2.87 V vs Li+/Li	—	—	Text Exact Reported	430 · 2.3 · Fig. 3a
dQ/dV redox peak pair 2	2.44/2.55 V vs Li+/Li	—	—	Text Exact Reported	430 · 2.3 · Fig. 3a
dQ/dV redox peak pair 3	2.12/2.20 V vs Li+/Li	—	—	Text Exact Reported	430 · 2.3 · Fig. 3a
dQ/dV redox peak pair 4	1.70/1.89 V vs Li+/Li	—	—	Text Exact Reported	430 · 2.3 · Fig. 3a
dQ/dV redox peak pair 5	1.53/1.61 V vs Li+/Li	—	—	Text Exact Reported	430 · 2.3 · Fig. 3a

Electrochemical impedance spectroscopy

Impedance spectroscopy

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

Pristine and charged states at cycle numbers 1, 2, 5, 20, 50; frequency range 10^5-10^-2 Hz; 10 mV amplitude.

Atmosphere: room temperature
Geometry: Li-Fe2(DHBQ)3 coin cell
Context: composite electrode
Measurement source: 27 · Supporting Information · Table S3, Fig. 3f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Charge-transfer resistance at 2nd cycle	Rct = 78.4 ohm at the 2nd cycle (text rounds to 78 ohm)	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
Charge-transfer resistance at 50th cycle	Rct = 21.0 ohm at the 50th cycle	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-P fitted parameter, 1st state	CPE-P = 0.69	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-P fitted parameter, 20th state	CPE-P = 0.75	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-P fitted parameter, 2nd state	CPE-P = 0.69	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-P fitted parameter, 50th state	CPE-P = 0.8	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-P fitted parameter, 5th state	CPE-P = 0.7	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-P fitted parameter, Pristine state	CPE-P = 0.72	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-T fitted parameter, 1st state	CPE-T = 4.38e-05	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-T fitted parameter, 20th state	CPE-T = 2.2e-05	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-T fitted parameter, 2nd state	CPE-T = 4.29e-05	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-T fitted parameter, 50th state	CPE-T = 1.38e-05	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-T fitted parameter, 5th state	CPE-T = 3.8e-05	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS CPE-T fitted parameter, Pristine state	CPE-T = 3.91e-05	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rct fitted parameter, 1st state	Rct = 75.7 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rct fitted parameter, 20th state	Rct = 36.7 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rct fitted parameter, 2nd state	Rct = 78.4 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rct fitted parameter, 50th state	Rct = 21 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rct fitted parameter, 5th state	Rct = 61.4 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rct fitted parameter, Pristine state	Rct = 65.2 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rs fitted parameter, 1st state	Rs = 2.71 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rs fitted parameter, 20th state	Rs = 3.25 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rs fitted parameter, 2nd state	Rs = 2.14 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rs fitted parameter, 50th state	Rs = 3.81 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rs fitted parameter, 5th state	Rs = 2.59 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Rs fitted parameter, Pristine state	Rs = 3.08 ohm	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-P fitted parameter, 1st state	Wo-P = 0.375	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-P fitted parameter, 20th state	Wo-P = 0.433	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-P fitted parameter, 2nd state	Wo-P = 0.389	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-P fitted parameter, 50th state	Wo-P = 0.431	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-P fitted parameter, 5th state	Wo-P = 0.417	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-P fitted parameter, Pristine state	Wo-P = 0.445	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-R fitted parameter, 1st state	Wo-R = 61.2	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-R fitted parameter, 20th state	Wo-R = 61.7	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-R fitted parameter, 2nd state	Wo-R = 63.6	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-R fitted parameter, 50th state	Wo-R = 43	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-R fitted parameter, 5th state	Wo-R = 59.4	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-R fitted parameter, Pristine state	Wo-R = 59.5	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-T fitted parameter, 1st state	Wo-T = 1.53	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-T fitted parameter, 20th state	Wo-T = 1.97	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-T fitted parameter, 2nd state	Wo-T = 1.71	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-T fitted parameter, 50th state	Wo-T = 1.53	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-T fitted parameter, 5th state	Wo-T = 1.68	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3
EIS Wo-T fitted parameter, Pristine state	Wo-T = 1.3	—	—	SI Table Exact Reported	27 · Supporting Information · Table S3

GITT and apparent Li-ion diffusion calculation

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

50 mA g-1, relaxation time 2 h after each 10 min discharge/charge step; 5th cycle.

Atmosphere: room temperature
Geometry: Li coin cell
Context: composite electrode
Measurement source: 430, 433 · 2.3; 4.4 · Fig. 3d,e

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Active-material mass used in GITT calculation	mB = 7.75 x 10-4 g	—	—	Text Exact Reported	433 · 4.4
Geometric contact area used in GITT calculation	S = 0.5 cm2	—	—	Text Exact Reported	433 · 4.4
Measured mass density used in GITT calculation	1.46 g cm-3	—	—	Text Exact Reported	433 · 4.4
Apparent Li-ion diffusion coefficient range	10-10 to 10-9 cm2 s-1	—	—	Text Range	430 · 2.3 · Fig. 3e
Molar mass used in GITT calculation	MB = 562 g mol-1	—	—	Text Exact Reported	433 · 4.4
Molar volume used in GITT calculation	VM = 385 cm3 mol-1	—	—	Text Exact Reported	433 · 4.4
GITT pulse duration	tau = 600 s	—	—	Text Exact Reported	433 · 4.4

Practical-condition rate performance

Fe2(DHBQ)3 electrode C (AM/KB/PTFE = 8:1:1, high loading) · Electrode

Compares electrodes A (6:3:1, 1.5 mg cm-2), B (6:3:1, 12.4 mg cm-2), C (8:1:1, 11.9 mg cm-2) under 50-1000 mA g-1.

Atmosphere: room temperature
Geometry: composite electrode discs
Context: high-loading composite electrode
Measurement source: 429 · 2.2. Discharge-charge performance · Fig. 2f, Fig. S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Electrode A comparison capacity at 50 mA g-1	277 mAh g-1	—	—	Text Exact Reported	429 · 2.2 · Fig. 2f
Electrode B capacity at 200 mA g-1	210 mAh g-1	—	—	Text Exact Reported	429 · 2.2 · Fig. 2f
Electrode B capacity at 50 mA g-1	254 mAh g-1	—	—	Text Exact Reported	429 · 2.2 · Fig. 2f
Electrode C areal capacity	2.9 mAh cm-2	—	—	Text Exact Reported	429 · 2.2 · Fig. 2f
Electrode C capacity at 200 mA g-1	187 mAh g-1	—	—	Text Exact Reported	429 · 2.2 · Fig. 2f
Electrode C capacity at 50 mA g-1	237 mAh g-1	—	—	Text Exact Reported	429 · 2.2 · Fig. 2f

KB control rate/capacity test

KB/PTFE control electrode · Electrode

Voltage range 1.5-3.8 V vs Li+/Li; lower current rates used to estimate KB capacity contribution.

Atmosphere: room temperature
Geometry: KB/PTFE electrode
Context: non-MOF control
Measurement source: Supporting Information · Fig. S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
KB capacity contribution in 6:3:1 electrode	25 mAh g-1	—	—	Calculated From Reported Rounded Reported	428 · 2.2 · Fig. S11

Galvanostatic discharge-charge in CR2016 Li coin cells

Galvanostatic cycling

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

1 M LiTFSI/DOL-DME (1:1), 1.5-3.8 V vs Li+/Li, 50 mA g-1, AM/KB/PTFE 6:3:1, AM loading 1-2 mg cm-2.

Atmosphere: room temperature; glovebox cell assembly
Geometry: Li foil anode; Celgard 2325 separators; 40-60 uL electrolyte
Context: composite electrode
Measurement source: 428 · 2.2. Discharge-discharge performance · Fig. 2a,b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Actual reversible capacity of Fe2(DHBQ)3 after KB subtractionMarked as a best value within this paper	260 mAh g-1	—	—	Calculated From Reported Rounded Reported	428 · 2.2 · Fig. S11
Average discharge voltage at 50th Li cycleMarked as a best value within this paper	2.43 V vs Li+/Li	—	—	Text Exact Reported	428 · 2.2 · Fig. 2b
Li-cell discharge capacity at 1st cycle	346 mAh g-1 at 1st cycle	—	—	Text Exact Reported	428 · 2.2 · Fig. 2a,b
Li-cell discharge capacity at 2nd cycle	278 mAh g-1 at 2nd cycle	—	—	Text Exact Reported	428 · 2.2 · Fig. 2a,b
Li-cell discharge capacity at 50th cycleMarked as a best value within this paper	285 mAh g-1 at 50th cycle	—	—	Text Exact Reported	428 · 2.2 · Fig. 2a,b
Average Coulombic efficiency after initial cycle	99.4%	—	—	Text Exact Reported	428 · 2.2 · Fig. 2a
Li-storage energy densityMarked as a best value within this paper	693 Wh kg-1	—	—	Calculated From Reported Rounded Reported	428 · 2.2 · Fig. 2b
Initial irreversible capacity	68 mAh g-1 in the 1st cycle	—	—	Text Exact Reported	428 · 2.2 · Fig. 2a,b
This-work Li energy density in SI Table S2	698 Wh kg-1 in Table S2 (main text and abstract report 693 Wh kg-1)	—	—	SI Table Exact Reported	26 · Supporting Information · Table S2

Long-term galvanostatic cycling

Galvanostatic cycling

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

Li cells at 500 and 1000 mA g-1.

Atmosphere: room temperature
Geometry: CR2016 Li coin cell
Context: composite electrode
Measurement source: 428 · 2.2. Discharge-discharge performance · Fig. 2e, Fig. S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Maximum capacity during 1000 mA g-1 long cycling	235 mAh g-1 at the 280th cycle	—	—	Text Exact Reported	428 · 2.2 · Fig. 2e
Maximum capacity during 500 mA g-1 long cycling	252 mAh g-1 at the 120th cycle	—	—	Text Exact Reported	428 · 2.2 · Fig. 2e
Long-term cycling retention	90% relative to maximum values	—	—	Text Exact Reported	428 · 2.2 · Fig. 2e

Rate-performance galvanostatic cycling

Galvanostatic cycling

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

Sequential current rates 50, 100, 200, 500, 1000, 2000, 5000 mA g-1, Li cell.

Atmosphere: room temperature
Geometry: CR2016 Li coin cell
Context: composite electrode
Measurement source: 428 · 2.2. Discharge-discharge performance · Fig. 2c,d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Base capacity for rate-retention calculation	276 mAh g-1 at 50 mA g-1	—	—	Text Exact Reported	428 · 2.2 · Fig. 2c,d
Recovered capacity after return to 50 mA g-1	284 mAh g-1	—	—	Text Exact Reported	428 · 2.2 · Fig. 2c
Capacity retention at 100 mA g-1	96%	—	—	Text Exact Reported	428 · 2.2 · Fig. 2c,d
Capacity retention at 1000 mA g-1	75%	—	—	Text Exact Reported	428 · 2.2 · Fig. 2c,d
Capacity retention at 200 mA g-1	92%	—	—	Text Exact Reported	428 · 2.2 · Fig. 2c,d
Capacity retention at 2000 mA g-1	68%	—	—	Text Exact Reported	428 · 2.2 · Fig. 2c,d
Capacity retention at 500 mA g-1	84%	—	—	Text Exact Reported	428 · 2.2 · Fig. 2c,d
Capacity retention at 5000 mA g-1Marked as a best value within this paper	57%	—	—	Text Exact Reported	428 · 2.2 · Fig. 2c,d

Galvanostatic discharge-charge in Na coin cells

Galvanostatic cycling

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

1 M NaPF6/DEGDME, 1.2-3.5 V vs Na+/Na, 50 mA g-1, AM/KB/PTFE 6:3:1.

Atmosphere: room temperature
Geometry: Na foil anode; CR2016-type coin cells
Context: composite electrode
Measurement source: 430 · 2.2. Discharge-discharge performance · Fig. 2h, Fig. S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Na average discharge voltage at 50th cycle	2.2 V vs Na+/Na	—	—	Text Exact Reported	430 · 2.2 · Fig. 2h
Na-cell reversible capacity at 2nd cycle	264 mAh g-1	—	—	Text Exact Reported	430 · 2.2 · Fig. 2h
Na-cell retention after 50 cycles	98% after 50 cycles	—	—	Text Exact Reported	430 · 2.2 · Fig. 2h
Na-cell energy density	560 Wh kg-1	—	—	Calculated From Reported Rounded Reported	430 · 2.2 · Fig. 2h
Na long-term cycling retention	95% after 1000 cycles at 500 mA g-1	—	—	Text Exact Reported	430 · 2.2 · Fig. S17c
Na capacity retention at 2000 mA g-1	66% at 2000 mA g-1 relative to 50 mA g-1	—	—	Text Exact Reported	430 · 2.2 · Fig. S17a,b

Self-discharge rest test

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

Li cell idled after first charge for 30 days; OCV and second-cycle capacity compared to no-rest cell.

Atmosphere: room temperature
Geometry: CR2016 Li coin cell
Context: composite electrode
Measurement source: 428 · 2.2. Discharge-discharge performance · Fig. S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Rest duration for self-discharge test	30 days	—	—	Text Exact Reported	428 · 2.2 · Fig. S12
OCV after rest in self-discharge test	stable OCV at 3.0 V during 30 days	—	—	Text Rounded Reported	428 · 2.2 · Fig. S12