cMOF Evidence Base
Computational Modelling — Tunneling Electrical Connection to the Interior of Metal-Organic Frameworks

Measurement evidence

Computational Modelling

Tunneling Electrical Connection to the Interior of Metal-Organic Frameworks · Han S., Warren S.C., Yoon S.M. et al. · Journal of the American Chemical Society · 2015 · 8169-8175

2 measurement groups · 26 results

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

site-percolation model and activated-tunnelling calculation

Ag particles on bcc Rb-CD-MOF cavity lattice model · Model

bcc lattice of Rb-CD-MOF cavity sites; 1.4 v/v% Ag loading; particle diameters 0.8, 1.2 and 1.6 nm; 100 simulations per site occupancy value

Temperature
not applicable
Atmosphere
not applicable
Geometry
35 x 35 x 35 bcc lattice model
Context
model of AgNC@Rb-CD-MOF
Measurement source
13-15 · Section 9 · Table S3; Figure 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Upper bound on number fraction of large silver crystalsat most 0.005% of total number of nanocrystals——Text
Approximate		S16 · Section 9 · Figure S11
Upper bound on large >3 nm silver crystalslarge >3 nm crystals could make up as much as 0.14% of all silver——Text
Approximate		S16 · Section 9 · Figure S11
Calculated activation energy for 0.8 nm particles~0.98 eV from Figure 4c——Figure Axis
Approximate		5 · Results and Discussion · Figure 4c
Calculated activation energy for 1.2 nm particles~0.6 eV from Figure 4c——Figure Axis
Approximate		5 · Results and Discussion · Figure 4c
Calculated activation energy for 1.6 nm particles~0.43 eV from Figure 4c——Figure Axis
Approximate		5 · Results and Discussion · Figure 4c
Estimated dielectric constant of CD-MOF1.54——Text
Exact Reported		5 · Results and Discussion · Figure 4
Calculated site occupancy for 0.8 nm Ag particlessite occupancy 0.32——Text
Exact Reported		S15 · Section 9 · Table S3
Calculated site occupancy for 1.2 nm Ag particlessite occupancy 0.1——Text
Exact Reported		S15 · Section 9 · Table S3
Calculated site occupancy for 1.6 nm Ag particlessite occupancy 0.046——Text
Exact Reported		S15 · Section 9 · Table S3
Modelled average surface-to-surface tunnelling distance for 0.8 nm particles~1.89 nm from Figure 4b——Figure Axis
Approximate		5 · Results and Discussion · Figure 4b
Modelled average surface-to-surface tunnelling distance for 1.2 nm particles~1.86 nm from Figure 4b——Figure Axis
Approximate		5 · Results and Discussion · Figure 4b
Modelled average surface-to-surface tunnelling distance for 1.6 nm particles~2.1 nm from Figure 4b——Figure Axis
Approximate		5 · Results and Discussion · Figure 4b
Site percolation threshold: 1st through 5th nearest lattice sites0.048——SI Table
Exact Reported		S14 · Section 9 · Table S3
Site percolation threshold: 1st nearest lattice site0.245——SI Table
Exact Reported		S14 · Section 9 · Table S3
Site percolation threshold: 1st through 4th nearest lattice sites0.054——SI Table
Exact Reported		S14 · Section 9 · Table S3
Site percolation threshold: 1st and 2nd nearest lattice sites0.18——SI Table
Exact Reported		S14 · Section 9 · Table S3
Site percolation threshold: 1st through 6th nearest lattice sites0.044——SI Table
Exact Reported		S14 · Section 9 · Table S3
Site percolation threshold: 1st through 3rd nearest lattice sites0.099——SI Table
Exact Reported		S14 · Section 9 · Table S3

Einstein relation and sigma = n e mu conversion from literature diffusion coefficients

Generic MOF target-conductivity calculation set · Model

Assumed metal carrier concentration 10^22 cm^-3 and metal volume fraction 0.5%; target conductivities estimated for literature MOF diffusion coefficients

Temperature
various per Table S1
Atmosphere
not applicable
Geometry
not applicable
Context
generic design target
Measurement source
3-4 · Section 2 · Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Electrical conductivity target range for MOF electrodes10^-11 to 10^-5 S/cm——Text
Range		2 · Results and Discussion · SI Section 2
Target conductivity from diffusion: HKUST-1 / pyridine1.1e-11 S/cm——SI Table
Exact Reported		S4 · Section 2 · Table S1
Target conductivity from diffusion: MOF-5 alpha / H23.3e-09 S/cm——SI Table
Exact Reported		S4 · Section 2 · Table S1
Target conductivity from diffusion: MOF-5 beta / H27.4e-08 S/cm——SI Table
Exact Reported		S4 · Section 2 · Table S1
Target conductivity from diffusion: MOF-5 / CO21.6e-06 S/cm——SI Table
Exact Reported		S4 · Section 2 · Table S1
Target conductivity from diffusion: MOF-5 gamma / H21.8e-06 S/cm——SI Table
Exact Reported		S4 · Section 2 · Table S1
Target conductivity from diffusion: MOF-5 / pyronin B1e-06 S/cm——SI Table
Exact Reported		S4 · Section 2 · Table S1
Target conductivity from diffusion: ZIF-8 / ethane2e-05 S/cm——SI Table
Exact Reported		S4 · Section 2 · Table S1