Computational Modelling — Copper-Based Two-Dimensional Conductive Metal-Organic Framework Thin Films for Ultrasensitive Detection of Perfluoroalkyls in Drinking Water

Measurement evidence

Computational Modelling

Copper-Based Two-Dimensional Conductive Metal-Organic Framework Thin Films for Ultrasensitive Detection of Perfluoroalkyls in Drinking Water · Roh H., Quill T.J., Chen G. et al. · ACS Nano · 2025 · 6332-6341

1 measurement group · 12 results

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

DFT using ORCA 5.0.0, B3LYP-D3/def2-TZVP, RIJCOSX, C-PCM water solvent; finite Cu-HHTP cluster

Density functional theory

Cu-HHTP finite cluster with PFAS adsorbate · Model

Cu-HHTP cluster and PFOA/PFOS reaction intermediates; MOF atoms fixed during MOF-adsorbate geometry optimisation; counterpoise correction for binding energy.

Atmosphere: implicit water solvent, dielectric constant 80.4
Geometry: Finite cluster model extracted from periodic Cu-HHTP
Context: modelled Cu-HHTP plus PFAS
Measurement source: p006-p007 / article pp.6337-6338 · PFAS Sensing Mechanism; Materials and Methods - DFT Calculations · Figure 4e; Figure S16-S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated PFOA binding energy to Cu-HHTP	-0.50 eV for PFOA	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure 4e
Calculated PFOS binding energy to Cu-HHTP	-0.53 eV for PFOS	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure S16
Maximum Cu-F product distance	Cu-F distances range from 2.60 A to 2.77 A	—	range 2.60-2.77 A	Text Range	p006 / article p.6337 · PFAS Sensing Mechanism · Figure 4e; Figure S16
Minimum Cu-F product distance	Cu-F distances range from 2.60 A to 2.77 A	—	range 2.60-2.77 A	Text Range	p006 / article p.6337 · PFAS Sensing Mechanism · Figure 4e; Figure S16
Step 2 F dissociation energy with Cu-HHTP, PFOA	-0.54 eV for PFOA in the presence of Cu-HHTP	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure 4e; Figure S16-S17
Step 2 F dissociation energy without Cu-HHTP, PFOA	-0.02 eV for PFOA in absence of Cu-HHTP	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure S17
Step 2 F dissociation energy without Cu-HHTP, PFOS	-0.10 eV for PFOS in absence of Cu-HHTP	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure S17
Step 3 hydrogenation energy with Cu-HHTP, PFOA	-2.08 eV for PFOA in the presence of Cu-HHTP	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure 4e
Step 3 hydrogenation energy with Cu-HHTP, PFOS	-2.04 eV for PFOS in the presence of Cu-HHTP	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure S16
Step 3 hydrogenation energy without Cu-HHTP, PFOA	-1.92 eV for PFOA in isolation	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure S17
Step 3 hydrogenation energy without Cu-HHTP, PFOS	-1.85 eV for PFOS in isolation	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure S17
Cu/F van der Waals radii sum comparison	sum of van der Waals radii, 2.87 A	—	—	Text Exact Reported	p006 / article p.6337 · PFAS Sensing Mechanism · Figure 4e; Figure S16