Spectroscopy

Infrared spectroscopy, transmission mode

UiO-66(Zr)-(CO2H)2 pressed pellet for impedance · Pellet

Fully hydrated UiO-66(Zr)-(CO2H)2 recorded at 298 K and under vacuum at 363 K.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
weak anhydride C=O band	1860 cm^-1, very weak	—	—	Text Exact Reported	7 · Infrared Spectroscopy · Figure S7
broad OH stretching band range	3600-2200 cm^-1	—	—	Text Range	7 · Infrared Spectroscopy · Figure S7
OH sub-maximum	2500 cm^-1	—	—	Text Exact Reported	7 · Infrared Spectroscopy · Figure S7

fully hydrated UiO-66(Zr)-(CO2D)2 QENS sample · Powder

Fully hydrated sample, 300-373 K; incident neutron energy 0.82 meV; Q range 0.2-0.96 inverse angstrom.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
QENS weighted profile R factor before two-species model	12.2%	—	—	Text Exact Reported	2 · Results · Figure 2
QENS weighted profile R factor with free proton plus water modelMarked as a best value within this paper	7.7%	—	—	Text Exact Reported	2 · Results · Figure 2
proton self-diffusion coefficient at 373 KMarked as a best value within this paper	Ds = 3.5 x 10^-9 m2 s^-1	—	estimated error about 50% at 373 K	Text Rounded Reported	3 · Results · Figure 3
QENS proton diffusion activation energy	0.15 eV	—	—	Text Exact Reported	3 · Results · Figure 3
water self-diffusion coefficient at 373 K	Ds = 1.4 x 10^-10 m2 s^-1	—	estimated error about 50% at 373 K	Text Rounded Reported	3 · Results · Figure 3
QENS water diffusion activation energy	0.20 eV	—	—	Text Exact Reported	3 · Results · Figure 3
QENS water rotational correlation time at 300 K	57 ps	—	—	Text Exact Reported	3 · Results