cMOF Evidence Base
Computational Modelling — Stabilizing Redox-Active Hexaazatriphenylene in a 2D Conductive Metal–Organic Framework for Improved Lithium Storage Performance

Measurement evidence

Computational Modelling

Stabilizing Redox-Active Hexaazatriphenylene in a 2D Conductive Metal–Organic Framework for Improved Lithium Storage Performance · Yin J., Li N., Liu M. et al. · Advanced Functional Materials · 2023 · 2211950

2 measurement groups · 12 results

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

DFT band structure and projected density of states; VASP, PBE-GGA

Density functional theory

DFT model of pristine Cu-HATN · Model

Bulk Cu-HATN; plane-wave cut-off 520 eV; k-point 1 x 1 x 7; total energy converged within 1e-6 eV.

Geometry
periodic bulk model
Context
pristine model
Measurement source
4 · Theoretical Capacity Calculation · Figure 1b
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated indirect band gap0.38 eV——Text
Exact Reported		2 · Results and Discussion · Figure 1b

DFT lithiation energetics

Density functional theory

DFT model of pristine Cu-HATN · Model

Spin-polarised VASP/PBE-GGA monolayer calculations; cutoff 400 eV; k-point 1 x 1 x 1; optimised to 1.0e-5 eV per atom and 0.03 eV/Angstrom.

Geometry
monolayer model
Context
Cu-HATN model lithiation states
Measurement source
3-4 · Theoretical Capacity Calculation · Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
binding energy Cu-HATN+12LiMarked as a best value within this paper-4.02 eV——SI Table
Exact Reported		29 · Table S2 · Table S2
binding energy Cu-HATN+36Li-2.76 eV——SI Table
Exact Reported		29 · Table S2 · Table S2
binding energy Cu-HATN+48Li-2.82 eV——SI Table
Exact Reported		29 · Table S2 · Table S2
total energy Cu-HATN+12Li-2744.28 eV——SI Table
Exact Reported		29 · Table S2 · Table S2
total energy pristine Cu-HATN-2640.45 eV——SI Table
Exact Reported		29 · Table S2 · Table S2
Li+ ions at C=N sites36 Li+ ions——Text
Exact Reported		7 · Results and Discussion · Figure 5; Figure S39
Li+ ions at C=O sites12 Li+ ions——Text
Exact Reported		7 · Results and Discussion · Figure 5; Figure S39
maximum Li+ ions per Cu-HATN repeating unitMarked as a best value within this paper48 Li+ ions——Text
Exact Reported		7 · Results and Discussion · Figure 5; Figure S39
redox potential Cu-HATN+12Li3.98 V——SI Table
Exact Reported		29 · Table S2 · Table S2
redox potential Cu-HATN+36Li2.72 V——SI Table
Exact Reported		29 · Table S2 · Table S2
redox potential Cu-HATN+48Li2.77 V——SI Table
Exact Reported		29 · Table S2 · Table S2