cMOF Evidence Base
Computational Modelling — A conductive metal-organic framework photoanode

Measurement evidence

Computational Modelling

A conductive metal-organic framework photoanode · Pattengale B., Freeze J.G., Guberman-Pfeffer M.J. et al. · Chemical Science · 2020 · 9593-9603

2 measurement groups · 8 results

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

YAeHMOP/DynEMol interfacial electron-transfer simulations

H4TTFTB on TiO2 interfacial model · Model

Flat, long and tall H4TTFTB-on-TiO2 orientations; dynamics calculated every 0.1 fs for 100 fs with absorbing potential in bottom TiO2 layer.

Geometry
periodic TiO2 slab with two embedded carboxylates
Context
model proxy for Zn2TTFTB-TiO2 interface
Measurement source
S5 · Interfacial Electron Transfer · Figure 6; Figure 7; Figure S13
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Electron density transfer snapshotsome density moved from ligand to TiO2 at 27 fs—snapshot timeText
Exact Reported		9598 · Zn2TTFTB as a photosensitizing array · Figure 7
Calculated interfacial electron injection timescaleMarked as a best value within this paper<100 fs—<Text
Approximate		9599 · Zn2TTFTB as a photosensitizing array · Figure 7; Figure S13
Isolated TiO2 conduction band edge0.21 eV——Text
Exact Reported		9598 · Zn2TTFTB as a photosensitizing array · Figure 6

DynEMol wavepacket dynamics and ADF transfer-integral coupling calculations

six-layer TTFTB stack model · Model

Four 250 fs NVT trajectories at 298.15 K using GNF2-XTB; wavepackets initialised on each of six ligands; coupling constants from B3LYP/TZ2P ADF calculations on 250 ps NVT trajectory frames.

Temperature
298.15
Atmosphere
vacuum/computational
Geometry
six-layer TTFTB columnar stack model
Context
Zn2TTFTB charge-transport model
Measurement source
S5-S6 · Interlayer Electron /Hole dynamics; Interlayer Electron /Hole Coupling Constants · Figure S21; Figure S22
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HOMO-HOMO to LUMO-LUMO coupling ratio upper bound4.5 times larger—range upper boundText
Range		9601 · Charge transport in Zn2TTFTB · Figure S22
HOMO-HOMO to LUMO-LUMO coupling ratio lower bound2.7 times larger—range lower boundText
Range		9601 · Charge transport in Zn2TTFTB · Figure S22
H4TTFTB HOMO-LUMO gap at DFT level2.56 eV——Caption
Exact Reported		S18 · Supplementary Figures · Figure S20
H4TTFTB HOMO-LUMO gap at Extended Huckel level3.15 eV——Caption
Exact Reported		S18 · Supplementary Figures · Figure S20
Calculated inter-layer charge-transfer timescaleMarked as a best value within this paperwithin 200 fs—withinText
Approximate		9601 · Charge transport in Zn2TTFTB · Figure S21