Computational Modelling — Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal-organic frameworks

Measurement evidence

Computational Modelling

Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal-organic frameworks · Gittins J.W., Balhatchet C.J., Chen Y. et al. · Journal of Materials Chemistry A · 2021 · 16006-16015

2 measurement groups · 3 results

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

GSAS-II simulated PXRD structure model

X-ray diffraction and scattering

simulated eclipsed Cu3(HHTP)2 structure · Model

Eclipsed primitive hexagonal model, space group P622.

Context: model system
Measurement source: p021 · Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
eclipsed model unit-cell volume	Hexagonal eclipsed P622: a=21.50 A, b=21.50 A, c=3.20 A, alpha=90 deg, beta=90 deg, gamma=120 deg, volume=1281 A3	—	—	SI Table Exact Reported	p021 · Table S1 · Table S1

GSAS-II simulated PXRD and FEFF 9.0 XANES structure model

X-ray absorption spectroscopy X-ray diffraction and scattering

simulated near-eclipsed Cu3(HHTP)2 structure · Model

Near-eclipsed C-centred monoclinic model, space group C2.

Context: model system
Measurement source: p021 · Table S1 · Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
near-eclipsed model unit-cell volume	Monoclinic near-eclipsed C2: a=21.18 A, b=37.98 A, c=3.31 A, alpha=90 deg, beta=92.36 deg, gamma=90 deg, volume=2661 A3	—	—	SI Table Exact Reported	p021 · Table S1 · Table S1
pore size from simulated structure	1.8 nm	—	—	Caption Rounded Reported	p002 · Figure 1 caption · Fig. 1