Computational Modelling — Two-dimensional conductive metal-organic frameworks with dual metal sites toward the electrochemical oxygen evolution reaction

2 measurement groups · 9 results

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

DFT band-structure calculation with Quantum ESPRESSO

Density functional theory

DFT model of NiPc-Ni · Model

PBE GGA with PAW pseudopotentials from Pslibrary 1.0.0; 40 Ry kinetic cutoff, 400 Ry charge-density cutoff, 0.01 Ry Gaussian smearing, k grids 2x2x4 SCF and 4x4x8 NSCF, Z-A-M-G-Z-R-X path.

Geometry: periodic model
Context: model systems for four pristine MOFs
Measurement source: 1628 · Theoretical computations · Fig. S14

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
indirect band gapMarked as a best value within this paper	0.06 eV	—	—	Text Exact Reported	1625 · Synthesis and characterization · Fig. S14
indirect band gap	0.25 eV	—	—	Figure Axis Rounded Reported	13 · Band Structure Calculations · Fig. S14c
indirect band gap	0.13 eV	—	—	Text Exact Reported	1625 · Synthesis and characterization · Fig. S14
indirect band gap	0.18 eV	—	—	Text Exact Reported	1625 · Synthesis and characterization · Fig. S14

DFT DOS/PDOS and d-band centre analysis

Density functional theory

DFT model of NiPc-Ni · Model

DOS calculated with DOS module; PDOS with PROJWFC; d-band centre integrated over the full d-band DOS.

Geometry: periodic model
Context: model systems for four pristine MOFs
Measurement source: 2 · D-band center Analysis · Fig. 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
linear fit R2 for d-band centre versus OER performance	R2 = 0.969	—	—	Text Exact Reported	1627 · DFT calculation · Fig. 5b
d-band centre epsilon_dMarked as a best value within this paper	-1.54 eV	—	—	Figure Axis Rounded Reported	1626 · DFT calculation · Fig. 5a
d-band centre epsilon_d	-4.02 eV	—	—	Figure Axis Rounded Reported	1626 · DFT calculation · Fig. 5a
d-band centre epsilon_d	-2.88 eV	—	—	Figure Axis Rounded Reported	1626 · DFT calculation · Fig. 5a
d-band centre epsilon_d	-5.32 eV	—	—	Figure Axis Rounded Reported	1626 · DFT calculation · Fig. 5a