cMOF Evidence Base
Computational Modelling — Synthesis of Tostadas-Shaped Metal-Organic Frameworks for Remitting Capacity Fading of Li-Ion Batteries

Measurement evidence

Computational Modelling

Synthesis of Tostadas-Shaped Metal-Organic Frameworks for Remitting Capacity Fading of Li-Ion Batteries · Cai Y., Wang W., Cao X. et al. · Advanced Functional Materials · 2022 · 2109927

1 measurement group · 2 results

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

DFT/VASP, PAW, GGA-PBE, DFT-D3(BJ)

Density functional theory

NHM unit-cell model · Model

Plane-wave cutoff 500 eV; Monkhorst-Pack k-point grid resolution 0.2 A-1; energy convergence 1.0e-6 eV; force convergence 0.005 eV/A.

Geometry
periodic unit-cell models with Li adsorption at Ni and N sites
Context
model system
Measurement source
p005 · Material Characterization · Figure S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT plane-wave kinetic energy cutoff500 eV——Text
Exact Reported		p005 · Material Characterization
DFT structural/electronic indication for Li adsorptionNi metal coordination of N contributes to improving adsorption capacity for Li——Qualitative
Qualitative		p002 · Results and Discussion · Figure S2