Computational Modelling — Interconnected Lamellar 3D Semiconductive PCP for Rechargeable Aqueous Zinc Battery Cathodes

2 measurement groups · 3 results

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

VO-HHTP structural/electronic model · Model

Energy cutoff 400 eV; tetrahedron partial occupancies width 0.05 eV; k-points 8 x 8 x 8; fixed unit cell geometry optimization.

Geometry: periodic model
Context: model system for pristine framework
Measurement source: p.8 / article p.2411386-8 · Density of States Calculation · Figure S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT DOS electronic character	semiconducting ground state	—	—	Qualitative Qualitative	p.5 / article p.2411386-5 · Results and Discussion · Figure S10

VO-HHTP structural/electronic model · Model

36 two-layer models with relative shifts along a and b of 0-0.5; fixed lattice constants.

Geometry: two-layer structural models
Context: model system for pristine framework
Measurement source: SI p.16 / rendered p017 · Supporting discussion 1 · Figure S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Number of stacking models	36 structures	—	—	Text Exact Reported	SI p.16 / rendered p017 · Supporting discussion 1 · Figure S23
Lowest-energy stacking model	eclipsed and minor slipping stacking lowest energy	—	—	Qualitative Qualitative	p.4 / article p.2411386-4 · Results and Discussion · Figure 2i