Spectroscopy — Ligand engineering of Co-MOF-74 with hexaaminotriphenylene for enhanced oxygen reduction reaction in zinc-air batteries

4 measurement groups · 16 results

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

FTIR and Raman spectroscopy

Infrared spectroscopy Raman spectroscopy

Co-MOF-74-HATP powder · Powder

FTIR in Fig. 1(g) and Raman in Fig. S7 compare Co-MOF-74, Co-MOF-74-HATP and HATP; SI lists Nicolet IS50 FTIR and HORIBA Raman.

Geometry: Nicolet IS50 FTIR; HORIBA Raman
Context: target compared with pristine control and HATP ligand
Measurement source: 2-3 · Results and discussion · Fig. 1(g); Fig. S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co-MOF-74 FTIR assigned peaks	3418 cm-1 O-H; 1556 and 1409 cm-1 COO-; 1240 cm-1 C-O; 884 and 815 cm-1 C=C-H; 586 cm-1 Co-O	—	—	Text Exact Reported	2 · Results and discussion · Fig. 1(g)
HATP NH2 FTIR signal disappearance in Co-MOF-74-HATP	stretching vibration peak of -NH2 groups disappeared compared with HATP ligand	—	—	Qualitative Qualitative	2 · Results and discussion · Fig. 1(g)
Raman ID/IG after HATP modification	ID/IG changed from 1.23 to 1.19	—	—	Text Exact Reported	3 · Results and discussion · Fig. S7

ICP-AES

Bulk elemental and compositional analysis

Co-MOF-74-HATP powder · Powder

Inductively coupled plasma-atomic emission spectroscopy quantified cobalt contents in Co-MOF-74 and Co-MOF-74-HATP.

Context: target compared with pristine control
Measurement source: 2 · Results and discussion

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co content in Co-MOF-74	14.28 wt.% Co	—	—	Text Exact Reported	2 · Results and discussion
Co content in Co-MOF-74-HATP	11.13 wt.% Co	—	—	Text Exact Reported	2 · Results and discussion

XANES/EXAFS and wavelet-transform analysis

X-ray absorption spectroscopy

Co-MOF-74-HATP powder · Powder

Synchrotron XAS, EXAFS fitting and WT used to compare Co coordination in Co-MOF-74-HATP, Co-MOF-74, Co foil and CoO; spectra obtained at Beijing Synchrotron Radiation Facility.

Geometry: Beijing Synchrotron Radiation Facility
Context: target compared with pristine control and standards
Measurement source: 3-4 · Results and discussion · Fig. 2(d)-2(i); Fig. S8-S9; Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FT-EXAFS Co-O peak distance in Co-MOF-74	Co-O coordination at 1.43 A	—	—	Text Exact Reported	4 · Results and discussion · Fig. 2(e)
First-shell Co coordination numbers in Co-MOF-74-HATP	Co coordinated with O and N numbers of 5 and 1, giving Co-O5-N	—	—	Text Exact Reported	4 · Results and discussion · Fig. 2(f); Table S1
FT-EXAFS Co-O/N peak distance in Co-MOF-74-HATP	Co-O/N coordination peak at 1.56 A	—	—	Text Exact Reported	4 · Results and discussion · Fig. 2(e)
EXAFS fitting parameters for Co-MOF-74	Path Co-O; N=5; R=2.070 A; sigma2=0.006 A2; DeltaE0=1.006 eV; R factor=0.006%	—	—	SI Table Exact Reported	8 · Table S1 · Table S1
EXAFS fitting parameters for Co-MOF-74-HATP	Path Co-O/N; N=6; R=2.063 A; sigma2=0.007 A2; DeltaE0=0.761 eV; R factor=0.002%	—	—	SI Table Exact Reported	8 · Table S1 · Table S1
WT maximum-intensity paths for Co-O and Co-O/N	Co-O path 3.5 A; Co-O/N path 3.7 A	—	—	Text Exact Reported	4 · Results and discussion · Fig. 2(g)-2(i)
Co valence state in Co-MOF-74	1.78	—	—	Text Exact Reported	3 · Results and discussion · Fig. S8
Co valence state in Co-MOF-74-HATP	1.94	—	—	Text Exact Reported	3 · Results and discussion · Fig. S8

X-ray photoelectron spectroscopy (XPS)

X-ray photoelectron spectroscopy

Co-MOF-74-HATP powder · Powder

XPS survey, N 1s and Co 2p spectra compare Co-MOF-74-HATP and Co-MOF-74; SI lists Esca-Lab MK II spectrometer.

Geometry: Esca-Lab MK II photoelectron spectrometer
Context: target compared with pristine control
Measurement source: 3 · Results and discussion · Fig. 2(a)-2(c)

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co-MOF-74 Co 2p fitted/satellite peaks	781.5 and 797.4 eV for Co 2p3/2 and Co 2p1/2; 785.5 and 802.2 eV satellite peaks	—	—	Text Exact Reported	3 · Results and discussion · Fig. 2(c)
Co 2p3/2 binding-energy shift after HATP modification	Co 2p3/2 shifted by 0.35 eV to higher binding energy	—	—	Text Exact Reported	3 · Results and discussion · Fig. 2(c)
Co-MOF-74-HATP N 1s fitted peaks	399.4 eV C-N and 400.6 eV Co-N	—	—	Text Exact Reported	3 · Results and discussion · Fig. 2(b)