Computational Modelling — Redox-active conductive metal-organic framework with high lithium capacities at low temperatures

3 measurement groups · 9 results

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

DFT SKIER-5/Ni(TATH) model · Model

Plane-wave cutoff 450 eV; gamma-only k-point; U-J = 6.4 eV on Ni; HSE06 band gap; non-periodic HOMO/LUMO model

Geometry: periodic and non-periodic models
Context: computational model
Measurement source: 21734 · Theoretical calculations · Figure 1d; Figure S20

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated band gapMarked as a best value within this paper	0.37 eV	—	—	Text Exact Reported	21734 · Synthesis and materials characterization · Figure 1d
lowest LUMO level for sulfur-containing Ni(TATH) modelMarked as a best value within this paper	-3.22 eV	—	—	Text Exact Reported	21739 · Computational modelling discussion · Figure S20

DFT SKIER-5/Ni(TATH) model · Model

Six Li atoms added per step until averaged Li-binding energy became positive; single Li binding sites compared with graphite

Geometry: SKIER-5 model and graphite comparison model
Context: computational model
Measurement source: 21740 · Computational modelling discussion · Figures S21-S22

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
single Li binding energy, tetra-amine site 1	Ei(Li) = -1.68 eV	—	—	Figure Axis Exact Reported	S13 · Figure S21 · Figure S21
single Li binding energy, tetra-amine site 2	Ei(Li) = -1.39 eV	—	—	Figure Axis Exact Reported	S13 · Figure S21 · Figure S21
single Li binding energy, S-F site	Ei(Li) = -0.72 eV	—	—	Figure Axis Exact Reported	S13 · Figure S21 · Figure S21
DFT theoretical capacity of SKIER-5Marked as a best value within this paper	743 mA h g^-1	—	—	Text Exact Reported	21740 · Computational modelling discussion · Figure S22
DFT/theoretical graphite capacity comparison	372 mA h g^-1	—	—	Caption Exact Reported	S13 · Figure S22 · Figure S22

Li-intercalated SKIER-5 MD supercell · Model

NVT ensemble, 300 K, 500 ps, 2 fs timestep; 24 Li ions in SKIER-5 supercell

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
dominant Li diffusion direction	significant diffusion along polymer chains (x-direction), minimal diffusion in other directions	—	—	Text Qualitative	21739 · Computational modelling discussion · Figure 5b
preferred Li-intercalation sites	near N atoms, followed by S and F	—	—	Text Qualitative	21739 · Computational modelling discussion · Figure 5c