cMOF Evidence Base
Computational Modelling — A Cu-based electronically conducting metal–organic framework with π–d conjugation for cathode and anode modification in aqueous zinc-ion batteries

Measurement evidence

Computational Modelling

A Cu-based electronically conducting metal–organic framework with π–d conjugation for cathode and anode modification in aqueous zinc-ion batteries · Yang C., Feng K., Chen J. et al. · Chemical Engineering Journal · 2025 · 165857

1 measurement group · 3 results

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

Gaussian16 PBE0-D3BJ ESP; QuantumATK NEB using GGA-PBE

DDA-Cu powder · Powder

Cu used SDD pseudopotential basis; remaining atoms 6-31G(d); force tolerance 0.02 eV/A and energy convergence 0.002 eV.

Geometry
model of DDA-Cu
Context
model of conductive MOF
Measurement source
3,6,8 · 2.5; Results and discussion · Fig. 4b; Fig. 5
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Zn migration energy for detour path away from N/O sites-0.17 eV final-state energy——Figure Axis
Approximate		8 · Results and discussion · Fig. 5c
Zn migration barrier parallel to DDA-Cu surfaceMarked as a best value within this paper0.13 eV——Text
Exact Reported		6,8 · Results and discussion · Fig. 5a
Zn migration barrier through pore near N/O sites34.91 eV——Figure Axis
Approximate		8 · Results and discussion · Fig. 5b