Computational Modelling — Photocatalytic Hydrogen Peroxide Production through Functionalized Semiconductive Metal-Organic Frameworks

Measurement evidence

Computational Modelling

Photocatalytic Hydrogen Peroxide Production through Functionalized Semiconductive Metal-Organic Frameworks · Choi J.Y., Check B., Fang X. et al. · Journal of the American Chemical Society · 2024

1 measurement group · 4 results

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

DFT and TD-DFT using Gaussian16; PBE0-D3(GD3BJ)/ma-TZVP; Multiwfn and VMD analysis

Density functional theory

EFB-MOF computational model · Model

Full optimisation, excited-state calculations, wavefunction/electrostatic potential/exciton binding energy calculations.

Geometry: Molecular/model systems.
Context: Computational models of DPT-MOF, PA-MOF, and EFB-MOF.
Measurement source: SI p.S3 · Theoretical Calculations · Figure 5a and Figure S24

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
EFB-MOF computed charge localisationMarked as a best value within this paper	Electrons localised at fluorophenyl sites and holes at Cu3(C6O6)2 layers for relevant excitation	—	—	Qualitative Qualitative	main p.6, article p.11324 · Photocatalytic H2O2 Production and Mechanistic Insights · Figure 5a
DPT-MOF calculated exciton binding energy	2.65 eV	—	—	Text Exact Reported	main p.6, article p.11324 · Photocatalytic H2O2 Production and Mechanistic Insights · Figure 5a and Figure S24
EFB-MOF calculated exciton binding energyMarked as a best value within this paper	1.08 eV	—	—	Text Exact Reported	main p.6, article p.11324 · Photocatalytic H2O2 Production and Mechanistic Insights · Figure 5a and Figure S24
PA-MOF calculated exciton binding energy	1.99 eV	—	—	Text Exact Reported	main p.6, article p.11324 · Photocatalytic H2O2 Production and Mechanistic Insights · Figure 5a and Figure S24