Spectroscopy — Two dimensional Conjugated Metal–Organic Frameworks with Multiple Redox-Active Sites towards High-Performance Sodium-Ion Battery

5 measurement groups · 22 results

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

Cu-TTPQ black powder · Powder

Experimental LUMO, HOMO and band gap of Cu-TBPQ, Cu-DDQP and Cu-TTPQ from UV-vis absorption and VB-XPS.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-DDQP experimental band gap	1.32	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3
Cu-TBPQ experimental band gap	1.43	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3
Cu-TTPQ experimental band gap	1.37	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3
Cu-DDQP experimental HOMO	-5.15	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3
Cu-TBPQ experimental HOMO	-5.28	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3
Cu-TTPQ experimental HOMO	-5.45	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3
Cu-DDQP experimental LUMO	-3.83	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3
Cu-TBPQ experimental LUMO	-3.85	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3
Cu-TTPQ experimental LUMO	-4.08	—	—	SI Table Exact Reported	S27 · Section 15 · Table S3

Cu-TTPQ SIB cathode composite electrode · Electrode

Cu-TTPQ cathode analysed at pristine, discharged and charged states to identify active redox sites.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FTIR C=N peak	ca. 1540 cm-1	—	—	Text Approximate	6 · Results · Figure 4a,b
FTIR C=O peak	ca. 1635 cm-1	—	—	Text Approximate	6 · Results · Figure 4a,b
XPS C-N peak	ca. 400.3 eV	—	—	Text Approximate	6 · Results · Figure 4a,b
XPS C-O peak	ca. 532.0 eV	—	—	Text Approximate	6 · Results · Figure 4a,b
XPS C=N peak	ca. 398.9 eV	—	—	Text Approximate	6 · Results · Figure 4a,b
XPS C=O peak	ca. 532.9 eV	—	—	Text Approximate	6 · Results · Figure 4a,b
XPS Cu+ peak	ca. 931.8 eV	—	—	Text Approximate	6 · Results · Figure 4a,b
XPS Cu2+ peak	ca. 933.9 eV	—	—	Text Approximate	6 · Results · Figure 4a,b

Cu-TTPQ black powder · Powder

FT-IR in ATR mode 400-4000 cm-1; UV-vis-NIR spectra measured for c-MOFs.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
O-H stretch weakening	O-H band around 3350 cm-1 significantly weakened	—	—	Text Approximate	4 · Results and Discussion · Figure S10

Cu-TTPQ black powder · Powder

XAFS spectra at 4B9A BSRF; Athena/Artemis analysis.

Atmosphere: argon- and N2-filled ionisation chambers
Geometry: transmission mode
Context: pristine Cu-TTPQ powder
Measurement source: 4 · Results and Discussion · Figure 2f; Figure S16; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EXAFS Cu...C distance	2.66 A	—	—	SI Table Exact Reported	S19 · Section 9 · Table S1
EXAFS Cu-O distance	1.90 A	—	—	SI Table Exact Reported	S19 · Section 9 · Table S1
EXAFS R factor	0.02	—	—	SI Table Exact Reported	S19 · Section 9 · Table S1

Cu-TTPQ black powder · Powder

High-resolution XPS for Cu-TTPQ and control frameworks.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-TTPQ Cu2+ XPS peak	934.6 eV	—	—	Text Rounded Reported	4 · Results · Figure S19