cMOF Evidence Base
Computational Modelling — Immobilizing Redox-Active Tricycloquinazoline into a 2D Conductive Metal–Organic Framework for Lithium Storage

Measurement evidence

Computational Modelling

Immobilizing Redox-Active Tricycloquinazoline into a 2D Conductive Metal–Organic Framework for Lithium Storage · Yan J., Cui Y., Xie M. et al. · Angewandte Chemie - International Edition · 2021 · 24467-24472

1 measurement group · 11 results

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

Gaussian09 DFT, B3LYP-D3/6-31+G(d,p), PCM(DME)

Density functional theory

TQ-xLi computational lithiation model · Model

Optimised TQ and TQ-xLi structures; calculated ESP, total energy, binding energies and redox potential trend.

Geometry
molecular model
Context
model system
Measurement source
SI S2-S3 and S18-S19 / rendered p003-p004 and p019-p020 · 1.5 Theoretical Calculation; 15. DFT calculations of TQ · Figures S27-S28 and Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated voltage after first Li insertion in TQ2.64 V——Text
Exact Reported		main p.4-p.5 / article p.24470-p.24471 · Results and discussion · Figure 3b
Calculated voltage after ninth Li insertion in TQ1.35 V——Text
Exact Reported		main p.4-p.5 / article p.24470-p.24471 · Results and discussion · Figure 3b
Binding energy TQ + Li -> TQ-Li-1.110 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2
Binding energy TQ-Li + Li -> TQ-2Li-2.460 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2
Binding energy TQ-2Li + Li -> TQ-3Li-1.232 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2
Binding energy TQ-3Li + Li -> TQ-4Li-1.528 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2
Binding energy TQ-4Li + Li -> TQ-5Li-1.353 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2
Binding energy TQ-5Li + Li -> TQ-6Li-2.013 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2
Binding energy TQ-6Li + Li -> TQ-7Li-1.241 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2
Binding energy TQ-7Li + Li -> TQ-8Li-1.456 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2
Binding energy TQ-8Li + Li -> TQ-9Li-1.385 eV——SI Table
Exact Reported		SI S19 / rendered p020 · 15. DFT calculations of TQ · Table S2