cMOF Evidence Base
Computational Modelling — Structural and electronic modulation of conductive MOFs for efficient oxygen evolution reaction electrocatalysis

Measurement evidence

Computational Modelling

Structural and electronic modulation of conductive MOFs for efficient oxygen evolution reaction electrocatalysis · Li J., Liu P., Mao J. et al. · Journal of Materials Chemistry A · 2021 · 11248-11254

4 measurement groups · 12 results

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

DFT DOS/PDOS and d-band-centre calculation

Density functional theory

NiPc-Fe Slab · Model

Quantum ESPRESSO; BURAI-built slabs; PBE-GGA, PAW pseudopotentials, 15 angstrom vacuum, SCF threshold 1e-6 eV, BFGS optimisation, 50 Ry wavefunction cutoff, 500 Ry charge-density cutoff, gamma SCF and 4x4x1 NSCF k-mesh.

Measurement source
6 · Theoretical computations · Fig. 5; Fig. S17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
NiPc-Fe Slab Fe-O4 d-band centre-3.17 eV——Text
Exact Reported		5 · DFT calculations · Fig. 5c
NiPc-Fe Slab overall d-band centre-2.82 eV——Text
Exact Reported		4 · DFT calculations · Fig. 5a

DFT DOS/PDOS and d-band-centre calculation

Density functional theory

NiPc-Ni Slab · Model

Quantum ESPRESSO; BURAI-built slabs; PBE-GGA, PAW pseudopotentials, 15 angstrom vacuum, SCF threshold 1e-6 eV, BFGS optimisation, 50 Ry wavefunction cutoff, 500 Ry charge-density cutoff, gamma SCF and 4x4x1 NSCF k-mesh.

Measurement source
6 · Theoretical computations · Fig. 5; Fig. S17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
NiPc-Ni Slab Ni-O4 d-band centre-2.43 eV——Text
Exact Reported		5 · DFT calculations · Fig. 5b
NiPc-Ni Slab overall d-band centre-2.5 eV——Text
Exact Reported		4 · DFT calculations · Fig. 5a

DFT DOS/PDOS and d-band-centre calculation

Density functional theory

NiPc-NiFe0.13 Slab · Model

Quantum ESPRESSO; BURAI-built slabs; PBE-GGA, PAW pseudopotentials, 15 angstrom vacuum, SCF threshold 1e-6 eV, BFGS optimisation, 50 Ry wavefunction cutoff, 500 Ry charge-density cutoff, gamma SCF and 4x4x1 NSCF k-mesh.

Measurement source
6 · Theoretical computations · Fig. 5; Fig. S17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
NiPc-NiFe0.13 Slab Fe-O4 d-band centreMarked as a best value within this paper-1.82 eV——Text
Exact Reported		5 · DFT calculations · Fig. 5c
NiPc-NiFe0.13 Slab Ni-O4 d-band centreMarked as a best value within this paper-2.35 eV——Text
Exact Reported		5 · DFT calculations · Fig. 5b
NiPc-NiFe0.13 Slab overall d-band centreMarked as a best value within this paper-2.33 eV——Text
Exact Reported		4 · DFT calculations · Fig. 5a
NiPc-NiFe0.13 slab Fe-O4:Ni-O4 site ratio1:7——Text
Exact Reported		4 · DFT calculations · Fig. S17

DFT DOS/PDOS and d-band-centre calculation

Density functional theory

NiPc-NiFe0.50 Slab · Model

Quantum ESPRESSO; BURAI-built slabs; PBE-GGA, PAW pseudopotentials, 15 angstrom vacuum, SCF threshold 1e-6 eV, BFGS optimisation, 50 Ry wavefunction cutoff, 500 Ry charge-density cutoff, gamma SCF and 4x4x1 NSCF k-mesh.

Measurement source
6 · Theoretical computations · Fig. 5; Fig. S17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
NiPc-NiFe0.50 Slab Fe-O4 d-band centre-3.2 eV——Text
Exact Reported		5 · DFT calculations · Fig. 5c
NiPc-NiFe0.50 Slab Ni-O4 d-band centre-2.37 eV——Text
Exact Reported		5 · DFT calculations · Fig. 5b
NiPc-NiFe0.50 Slab overall d-band centre-2.68 eV——Text
Exact Reported		4 · DFT calculations · Fig. 5a
NiPc-NiFe0.50 slab Fe-O4:Ni-O4 site ratio1:1——Text
Exact Reported		4 · DFT calculations · Fig. S17