Computational Modelling

Band-structure and density-of-states calculation using Materials Studio-optimised crystal model

Ag-MOF computational crystal model · Model

Crystal structure geometry optimised; Pawley-refined lattice parameters used to compute electronic structure.

Geometry: periodic Ag-MOF model
Context: model system for pristine framework
Measurement source: 4 · Synthesis and Characterization of Materials · Figure 4f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated electronic characterMarked as a best value within this paper	metallic conductor or degenerate semiconductor	—	—	Text Qualitative	4 · Synthesis and Characterization of Materials · Figure 4f

Finite element analysis in COMSOL

Ag-MOF computational crystal model · Model

COMSOL Tertiary Current Distribution module in simplified 2D morphology models; upper boundary open, remaining boundaries flux-free, electrode surface electrochemical reaction boundary; Butler-Volmer/Nernst and Nernst-Planck equations; PARDISO solver, relative tolerance 1E-8.

Geometry: idealised morphology models
Context: model systems corresponding to pristine morphology series
Measurement source: Supplementary Methods 1.8 Simulation analysis

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Simulated electrolyte concentration on film surface	approx. 0.2 mol m-3	—	—	Text Approximate	6 · Superhydrophilic and Superaerophobic Structure · Figure 6b
Electrolyte concentration in NW modelMarked as a best value within this paper	dramatically increased with deeper penetration depth	—	—	Text Qualitative	7 · Superhydrophilic and Superaerophobic Structure · Figure 6d
FEA model total volume	0.05 um3	—	—	Text Exact Reported	6 · Superhydrophilic and Superaerophobic Structure · Figure 6b-d

2 measurement groups · 4 results