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

4 measurement groups · 15 results

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

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

ATR-FTIR: 0.1 M KHCO3 + 0.05 M KNO3 under Ar; DEMS: 1.0 M KOH + 0.1 M KNO3 with flowing electrolyte and Ar bubbling.

Temperature: ambient
Atmosphere: Ar
Geometry: ATR-FTIR Au-coated Si prism electrode; DEMS carbon paper electrode
Context: MOF catalyst on electrode
Measurement source: 4-5 · DEMS and ATR-FTIR measurements · Figure 3c-f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*NO2 FTIR peak assignment	1260 cm-1 peak stronger on Cu99Ni1-DBCO than Cu-DBCO	—	—	Text Exact Reported	6 · Mechanism · Figure 3c,d
DEMS NO2 mass signal	m/z = 46	—	—	Text Exact Reported	6 · Mechanism · Figure 3e,f

Cu30Ni70-DBCO · Powder

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu30Ni70-DBCO Cu-O1 EXAFS distance	1.69(4)	—	—	SI Table Exact Reported	p051 · Table S2
Cu30Ni70-DBCO Cu-O2 EXAFS distance	1.96(3)	—	—	SI Table Exact Reported	p051 · Table S2
Cu30Ni70-DBCO Ni-O1 EXAFS distance	1.89(3)	—	—	SI Table Exact Reported	p051 · Table S2
Cu30Ni70-DBCO Ni-O2 EXAFS distance	2.03(2)	—	—	SI Table Exact Reported	p051 · Table S2

Cu-DBCO · Powder

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-DBCO Cu-O1 EXAFS distance	1.68(3)	—	—	SI Table Exact Reported	p051 · Table S2
Cu-DBCO Cu-O2 EXAFS distance	1.96(2)	—	—	SI Table Exact Reported	p051 · Table S2

Cu99Ni1-DBCO · Powder

XPS on Thermo ESCALAB 250Xi; XAS at 1W1B BSRF; ex situ transmission and in situ fluorescence modes.

Context: pristine MOF powders and catalyst-coated graphene paper for in situ XAS
Measurement source: 4 · XAS measurement · Figures S11-S15; Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu99Ni1 Cu-O1 distance	1.65(3) A	—	(3)	SI Table Exact Reported	later SI text · Table S2 · Table S2
Cu99Ni1 Cu-O2 distance	1.92(2) A	—	(2)	SI Table Exact Reported	later SI text · Table S2 · Table S2
Cu99Ni1 Ni-O1 distance	1.92(3) A	—	(3)	SI Table Exact Reported	later SI text · Table S2 · Table S2
Cu99Ni1 Ni-O2 distance	2.05(3) A	—	(3)	SI Table Exact Reported	later SI text · Table S2 · Table S2
Cu-O and Ni-O coordination number in typical samples	coordination numbers of Cu-O and Ni-O ... are 4	—	—	Text Exact Reported	p003 · Results and Discussion
ICP Cu content	19.6 wt % Cu	—	—	SI Table Exact Reported	later SI text · Table S1 · Table S1
ICP Ni content	0.2 wt % Ni	—	—	SI Table Exact Reported	later SI text · Table S1 · Table S1