cMOF Evidence Base
Computational Modelling — Two dimensional Conjugated Metal–Organic Frameworks with Multiple Redox-Active Sites towards High-Performance Sodium-Ion Battery

Measurement evidence

Computational Modelling

Two dimensional Conjugated Metal–Organic Frameworks with Multiple Redox-Active Sites towards High-Performance Sodium-Ion Battery · Qi M., Cheng L., Zhang X. et al. · Advanced Science · 2025 · 2503369

2 measurement groups · 19 results

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

DFT molecular orbital calculation

Density functional theory

Cu-TTPQ and Cu-TTPQ-nNa computational models · Model

Calculated LUMO-HOMO levels of cyclodehydrogenated 8OH-TBPQ, 8OH-DDQP and 8OH-TTPQ ligands.

Geometry
model
Context
ligand model systems related to framework linkers
Measurement source
5 · Results and Discussion · Figure S24
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
8OH-DDQP DFT gap2.48——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24
8OH-TBPQ DFT gap2.99——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24
8OH-TTPQ DFT gap2.86——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24
8OH-DDQP DFT HOMO-5.18——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24
8OH-TBPQ DFT HOMO-5.41——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24
8OH-TTPQ DFT HOMO-5.59——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24
8OH-DDQP DFT LUMO-2.7——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24
8OH-TBPQ DFT LUMO-2.42——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24
8OH-TTPQ DFT LUMO-2.73——Figure Axis
Rounded Reported		S26 · Section 15 · Figure S24

DFT sodium-storage energetics

Density functional theory

Cu-TTPQ and Cu-TTPQ-nNa computational models · Model

Optimised Cu-TTPQ-nNa structures; adsorption energies and calculated redox potentials.

Geometry
model
Context
Cu-TTPQ-nNa storage models
Measurement source
S32-S33 · Section 18 · Figures S33-S34; Table S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-TTPQ-10Na adsorption energy-1.63——SI Table
Exact Reported		S33 · Section 18 · Table S6
Cu-TTPQ-4Na adsorption energy-2.23——SI Table
Exact Reported		S33 · Section 18 · Table S6
Cu-TTPQ-6Na adsorption energy-1.63——SI Table
Exact Reported		S33 · Section 18 · Table S6
Cu-TTPQ-8Na adsorption energy-2.02——SI Table
Exact Reported		S33 · Section 18 · Table S6
TTPQ-4Na adsorption energy-2.17——SI Table
Exact Reported		S33 · Section 18 · Table S6
Cu-TTPQ Na hosting capacity per minimum unitMarked as a best value within this paper8 Na+——Text
Exact Reported		6 · Results · Figure 4e
Cu-TTPQ-10Na calculated redox potential0.07——SI Table
Exact Reported		S33 · Section 18 · Table S6
Cu-TTPQ-4Na calculated redox potentialMarked as a best value within this paper2.23——SI Table
Exact Reported		S33 · Section 18 · Table S6
Cu-TTPQ-6Na calculated redox potential0.43——SI Table
Exact Reported		S33 · Section 18 · Table S6
Cu-TTPQ-8Na calculated redox potentialMarked as a best value within this paper1.8——SI Table
Exact Reported		S33 · Section 18 · Table S6