Computational Modelling — Conductive 2D metal-organic framework for high-performance cathodes in aqueous rechargeable zinc batteries

Measurement evidence

Computational Modelling

Conductive 2D metal-organic framework for high-performance cathodes in aqueous rechargeable zinc batteries · Nam K.W., Park S.S., dos Reis R. et al. · Nature Communications · 2019 · 4948

1 measurement group · 3 results

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

DFT using PBE, PAW, VASP, D3 dispersion; VESTA visualisation

Density functional theory

Cu3(HHTP)2 monolayer DFT model · Model

520 eV cutoff for reduction/DOS calculations; gamma-centred single k-point; convergence 1e-6 eV and 0.02 eV A^-1; 650 eV cutoff with implicit solvent for ion-substitution energy.

Geometry: 21 x 21 x 20 A monolayer cell with approximately 20 A vacuum
Context: model of pristine/reduced and ion-substituted Cu3(HHTP)2
Measurement source: rendered pages 6 and 8 / article pp.6 and 8 · Electronic states; Methods - DFT calculations · Figure 4d; Supplementary Figs. 11 and 13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DOS near Fermi level	electronic states just above the Fermi level consist of O, C, and Cu	—	—	Text Qualitative	rendered page 6 / article p.6 · Electronic states analysis during discharge-charge · Supplementary Fig. 11
extra electrons supplied in DFT reduction model	6.9 extra electrons	—	—	Text Exact Reported	rendered page 6 / article p.6 · Electronic states analysis during discharge-charge · Figure 4d
Cu2+ to Zn2+ ion-exchange energy	endothermic by 0.8 eV per ion	—	—	Text Exact Reported	rendered page 7 / article p.7 · Structure analysis during discharge-charge · Supplementary Fig. 13