cMOF Evidence Base
Computational Modelling — Conductive metal-organic framework flowers facilitate the anchoring and conversion kinetics of polysulfides for lithium‑sulfur batteries

Measurement evidence

Computational Modelling

Conductive metal-organic framework flowers facilitate the anchoring and conversion kinetics of polysulfides for lithium‑sulfur batteries · Zhao X., Wang Y., Fan Y. et al. · Journal of Energy Storage · 2023 · 108010

1 measurement group · 3 results

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

DFT adsorption-energy calculation

Density functional theory

DFT adsorption models of Li2S2 and Li2S6 on MIL-47 · Model

DFT with Monkhorst-Pack 3 x 3 x 3 grid and 400 eV cutoff; Ead = Etotal - EMIL-47 - Eadsorbate.

Measurement source
p003-p006 · Theoretical investigation; Results and discussion · Fig. 4e-f
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT plane-wave cutoff400 eV——Text
Exact Reported		p003 · Theoretical investigation
Li2S2 adsorption energy on MIL-47Marked as a best value within this paperEad = -6.2 eV——Text
Exact Reported		p006 · Results and discussion · Fig. 4e
Li2S6 adsorption energy on MIL-47Ead = -4.0 eV——Text
Exact Reported		p006 · Results and discussion · Fig. 4f