cMOF Evidence Base
Computational Modelling — Dual-metal sites enable conductive metal-organic frameworks with extraordinary high capacitance for transparent energy storage devices

Measurement evidence

Computational Modelling

Dual-metal sites enable conductive metal-organic frameworks with extraordinary high capacitance for transparent energy storage devices · Zhao C.-E., Wang S., Chen S. et al. · Chemical Science · 2025 · 9276-9283

1 measurement group · 3 results

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

DFT using VASP, PBEsol, PAW, VASPSol implicit solvation

Density functional theory

CuNi-HHTP computational model · Model

500 eV cutoff; 2x2x1 k-points for geometry optimisation, 4x4x1 for static calculations; 25 A vacuum; dielectric constant 78.4.

Atmosphere
implicit water/KCl electrolyte environment
Geometry
periodic slab/model
Context
model systems
Measurement source
S4 · DFT Calculations
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
K+ adsorption energy on Cu-HHTPMarked as a best value within this paper-1.2827 eV——Text
Exact Reported		p005 / 9280 · Results and discussion · Fig. 4e
K+ adsorption energy at Cu site in CuNi-HHTP-0.9623 eV——Text
Exact Reported		p005 / 9280 · Results and discussion · Fig. 4e
K+ adsorption energy at Ni site in CuNi-HHTP-0.7804 eV——Text
Exact Reported		p005 / 9280 · Results and discussion · Fig. 4e