Computational Modelling — 2D Tetrathiafulvalene-Based Metal–Organic Framework Linked by Hydrogen Bonding for Boosting Long-Cycle Stability of Lithium-Ion Batteries

Measurement evidence

Computational Modelling

2D Tetrathiafulvalene-Based Metal–Organic Framework Linked by Hydrogen Bonding for Boosting Long-Cycle Stability of Lithium-Ion Batteries · Wang C., Dong F.-F., Cai Z.-X. et al. · European Journal of Inorganic Chemistry · 2025 · e202500119

1 measurement group · 5 results

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

Electrostatic-potential, Li-ion storage-location and HOMO-LUMO calculations

m-TTFTB-Co-MOF repeating-unit computational model · Model

Computational details are not fully specified in extracted text; calculations reported for H4TTFTB and m-TTFTB-Co-MOF repeating-unit model.

Atmosphere: not_applicable
Geometry: Repeating-unit molecular/model system.
Context: model system
Measurement source: main p.6 · 2.4. Electrochemical Properties · Figures S9-S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated lithium-ion storage energy change	Delta E = -1.35 eV	—	read from rendered Figure S10 annotation	Visual Estimate Approximate	SI p.12 · Figure S10 · Figure S10
Calculated H4TTFTB HOMO-LUMO gap	0.394 eV	—	—	Text Exact Reported	main p.6 · 2.4. Electrochemical Properties · Figure S11
Calculated m-TTFTB-Co-MOF HOMO-LUMO gapMarked as a best value within this paper	0.300 eV	—	—	Text Exact Reported	main p.6 · 2.4. Electrochemical Properties · Figure S11
Calculated m-TTFTB-Co-MOF HOMO energy	-3.901 eV	—	—	Text Exact Reported	main p.6 · 2.4. Electrochemical Properties · Figure S11
Calculated m-TTFTB-Co-MOF LUMO energy	-3.601 eV	—	—	Text Exact Reported	main p.6 · 2.4. Electrochemical Properties · Figure S11