Computational Modelling — Enhanced conductivity and energy storing performances of 3D bimetallic conductive metal-organic frameworks based on linear π-conjugated thiazole for supercapacitors

3 measurement groups · 40 results

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

VASP DFT; PAW pseudopotentials; PBE exchange-correlation; DFT-D3 dispersion; DOS/PDOS and band structure

Density functional theory

Co-DPTTZ-MOF DFT model · Model

Plane-wave cutoff 520 eV; 2x2x2 Monkhorst-Pack k-point mesh; force threshold 0.02 eV A-1; energy convergence 1e-6 eV; fixed lattice vectors during relaxation.

Geometry: periodic MOF model
Context: model_system
Measurement source: S4 · The geometric structure optimization and static electronic structure calculations

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co-DPTTZ-MOF model band gap	0.474 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 7e
Co-DPTTZ-MOF VBM relative to Fermi level	-0.66 eV	—	—	Text Exact Reported	7 · 3.2 · Fig. S15d-e referenced
Co-DPTTZ-MOF d-orbital component in CB	86.2 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF d-orbital component in VB	37.05 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF ligand C p-orbital component in CB	51.95 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF ligand N p-orbital component in CB	23.19 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF ligand O p-orbital component in CB	18.62 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF ligand S p-orbital component in CB	5.49 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF p-orbital component in CB	13.33 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF p-orbital component in VB	61.06 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF s-orbital component in CB	0.47 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Co-DPTTZ-MOF s-orbital component in VB	1.89 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3

VASP DFT; PAW pseudopotentials; PBE exchange-correlation; DFT-D3 dispersion; DOS/PDOS and band structure

Density functional theory

Ni-DPTTZ-MOF DFT model · Model

Plane-wave cutoff 520 eV; 2x2x2 Monkhorst-Pack k-point mesh; force threshold 0.02 eV A-1; energy convergence 1e-6 eV; fixed lattice vectors during relaxation.

Geometry: periodic MOF model
Context: model_system
Measurement source: S4 · The geometric structure optimization and static electronic structure calculations

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-DPTTZ-MOF model band gap	0.257 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 7d
NiCo-DPTTZ-MOF model band gapMarked as a best value within this paper	0.104 eV	—	—	Text Exact Reported	6 · 3.2 · Fig. 7c
Ni-DPTTZ-MOF VBM relative to Fermi level	-0.41 eV	—	—	Text Exact Reported	7 · 3.2 · Fig. S15d-e referenced
Ni-DPTTZ-MOF d-orbital component in CB	81.29 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF d-orbital component in VB	37.92 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF ligand C p-orbital component in CB	48.94 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF ligand N p-orbital component in CB	28.89 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF ligand O p-orbital component in CB	14.92 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF ligand S p-orbital component in CB	6.59 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF p-orbital component in CB	18.28 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF p-orbital component in VB	59.65 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF s-orbital component in CB	0.43 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
Ni-DPTTZ-MOF s-orbital component in VB	2.42 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3

VASP DFT; PAW pseudopotentials; PBE exchange-correlation; DFT-D3 dispersion; DOS/PDOS and band structure

Density functional theory

NiCo-DPTTZ-MOF DFT model (Ni:Co = 1:1) · Model

Plane-wave cutoff 520 eV; 2x2x2 Monkhorst-Pack k-point mesh; force threshold 0.02 eV A-1; energy convergence 1e-6 eV; fixed lattice vectors during relaxation.

Geometry: periodic MOF model
Context: model_system
Measurement source: S4 · The geometric structure optimization and static electronic structure calculations

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ligand p-orbital contribution to conduction band near Fermi level upper bound	60-61 %	—	range	Text Range	6 · 3.2 · Table S3 referenced
Ligand p-orbital contribution to conduction band near Fermi level lower bound	60-61 %	—	range	Text Range	6 · 3.2 · Table S3 referenced
NiCo-DPTTZ-MOF CBM lowering	CBM (eg) to -0.33 eV	—	—	Text Exact Reported	7 · 3.2 · Fig. S14c; Fig. S15f
Metal d-orbital contribution to valence band near Fermi level upper bound	81-86 %	—	range	Text Range	6 · 3.2 · Table S3 referenced
Metal d-orbital contribution to valence band near Fermi level lower bound	81-86 %	—	range	Text Range	6 · 3.2 · Table S3 referenced
NiCo-DPTTZ-MOF d-orbital component in CB	86.02 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF d-orbital component in VB	36.42 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF ligand C p-orbital component in CB	50.55 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF ligand N p-orbital component in CB	26.35 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF ligand O p-orbital component in CB	17.17 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF ligand S p-orbital component in CB	5.14 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF p-orbital component in CB	13.57 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF p-orbital component in VB	61.37 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF s-orbital component in CB	0.4 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3
NiCo-DPTTZ-MOF s-orbital component in VB	2.21 %	—	—	SI Table Exact Reported	S26 · Table S3 · Table S3