cMOF Evidence Base
Computational Modelling — 3D self-branched zinc-cobalt Oxide@N-doped carbon hollow nanowall arrays for high-performance asymmetric supercapacitors and oxygen electrocatalysis

Measurement evidence

Computational Modelling

3D self-branched zinc-cobalt Oxide@N-doped carbon hollow nanowall arrays for high-performance asymmetric supercapacitors and oxygen electrocatalysis · Kong D., Wang Y., Huang S. et al. · Energy Storage Materials · 2019 · 653-663

1 measurement group · 2 results

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

DFT with VASP, plane-wave pseudopotentials, PBE and Hubbard U for Co

Density functional theory

ZnCo2O4 DFT model · Model

Ueff values from literature: 5.9 eV for Co with J = 0.5 eV; 500 eV cutoff; 5 x 5 x 5 k-points for structural optimisation and 7 x 7 x 7 for electronic structure; convergence 1e-5 eV and 0.001 eV/Angstrom.

Geometry
periodic spinel oxide electronic-structure models
Context
Co3O4 and ZnCo2O4 model systems
Measurement source
Computational methods
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Co3O4 calculated band gap~2.34 eV2.34 eV~Text
Approximate		661 · 3. Results and discussion · Fig. 6c
ZnCo2O4 calculated band gapMarked as a best value within this paper~2.24 eV2.24 eV~Text
Approximate		661 · 3. Results and discussion · Fig. 6c