Computational Modelling — Truxone-Based Conductive Metal-Organic Frameworks for the Oxygen Reductive Reaction

Measurement evidence

Computational Modelling

Truxone-Based Conductive Metal-Organic Frameworks for the Oxygen Reductive Reaction · Zhao Q., Jiang J., Zhao W. et al. · Journal of Physical Chemistry C · 2021 · 12690-12698

1 measurement group · 5 results

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

VASP DFT using PBE GGA; DFT+U with Ueff = 3 eV also tested; Bader charge analysis.

Density functional theory

monolayer (C27H6O9)2Cu3 DFT model · Model

Plane-wave cutoff 800 eV; Monkhorst-Pack 4 x 4 x 1 k-point grid; energy convergence 1e-5 eV; force < 0.01 eV/Angstrom.

Geometry: periodic monolayer model
Context: model system
Measurement source: p003 / article p.12692 · Computational methods · Figure 4; Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
minimum calculated band gap	0.24 eV	—	—	Text Exact Reported	p005 / article p.12694 · Results and Discussion · Figure 4b; Table S4
Bader charge transfer from Cu to adjacent ligand	0.55 e	—	—	Text Exact Reported	p006 / article p.12695 · Results and Discussion · Figure 4f
DFT lattice constant a at Ueff = 0	27.395 Angstrom	—	—	SI Table Exact Reported	S26 · Electrical properties · Table S4
DFT total band gap at Ueff = 0	Eg(tot) = 0.243 eV	—	—	SI Table Exact Reported	S26 · Electrical properties · Table S4
DFT total band gap at Ueff = 3 eV	Eg(tot) = 0.223 eV	—	—	SI Table Exact Reported	S26 · Electrical properties · Table S4