Computational Modelling — 2D Conductive Metal-Organic Frameworks Based on Tetraoxa[8]circulenes as Promising Cathode for Aqueous Zinc Ion Batteries

Measurement evidence

Computational Modelling

2D Conductive Metal-Organic Frameworks Based on Tetraoxa[8]circulenes as Promising Cathode for Aqueous Zinc Ion Batteries · Chang Z., Zhu M., Li Z. et al. · Small · 2024 · 2400923

1 measurement group · 4 results

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

DFT geometry optimisation in VASP with PBE and PXRD simulation/profile fitting

X-ray diffraction and scattering Density functional theory

Cu-TOC black powder / pressed pellet · Powder

2D monolayers linked by 8OH-TOC and metal nodes; 1.5 nm interlayer distance for monolayers; 550 eV cutoff; 2x2x1 Monkhorst-Pack mesh; AA, AA prime and AB stacked models compared with experimental PXRD.

Geometry: model supporting pristine powder structure assignment
Context: pristine/model support
Measurement source: p.5 · Materials and Methods, Structure simulation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cu-TOC simulated stacking assignment	Cu-TOC stacks in AB model	—	—	Text Qualitative	p.5 · Materials and Methods, Structure simulation
VASP plane-wave energy cutoff	550 eV	—	—	Text Exact Reported	p.5 · Materials and Methods, Structure simulation
monolayer model fixed interlayer distance	1.5 nm	—	—	Text Exact Reported	p.5 · Materials and Methods, Structure simulation
Zn-TOC and Mn-TOC simulated stacking assignment	Zn-TOC and Mn-TOC stack in eclipse model (AA model)	—	—	Text Qualitative	p.5 · Materials and Methods, Structure simulation