Computational Modelling — Defect Engineering to Tailor Metal Vacancies in 2D Conductive Metal-Organic Frameworks: An Example in Electrochemical Sensing

3 measurement groups · 12 results

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

DFT H2O2 adsorption energy and CHE free-energy calculation

Density functional theory

Cu-BHT double-vacancy model Defect-2 · Model

Adsorption energy Ead = E(slab+H2O2) - EH2O2 - Eslab; Gibbs free energy with zero-point and entropy corrections at 298.15 K; limiting potential from maximum free-energy change.

Temperature: 298.15
Atmosphere: computational model
Geometry: Defect-2 Cu-BHT model, multiple adsorption sites
Context: defective model compared with perfect Cu-BHT
Measurement source: 20827 · Results and Discussion · Figure 4g-i

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
H2O2 adsorption energy at Defect-2-1 siteMarked as a best value within this paper	-1.564 eV	—	label printed in Figure 4h	Figure Axis Exact Reported	20824 · Results and Discussion · Figure 4h
H2O2 adsorption energy at Defect-2-2 site	-0.212 eV	—	label printed in Figure 4h	Figure Axis Exact Reported	20824 · Results and Discussion · Figure 4h
H2O2 adsorption energy at Defect-2-3 site	-0.545 eV	—	label printed in Figure 4h	Figure Axis Exact Reported	20824 · Results and Discussion · Figure 4h
Defective Cu-BHT limiting potentialMarked as a best value within this paper	-1.338 eV	—	—	Text Exact Reported	20827 · Results and Discussion · Figure 4i
Perfect Cu-BHT limiting potential	-1.917 eV	—	—	Text Exact Reported	20827 · Results and Discussion · Figure 4i

DFT with VASP, PAW, PBE, 450 eV cutoff

Density functional theory

Cu-BHT double-vacancy model Defect-2 · Model

Residual force 0.01 eV/Angstrom, energy 10^-5 eV, gamma k-point mesh for relaxation, 2 x 2 x 1 Monkhorst-Pack for DOS/band structure, Gaussian smearing 0.05 eV, vacuum space 20 Angstrom.

Atmosphere: vacuum computational model
Geometry: 3 x 3 Cu-BHT supercell
Context: model systems
Measurement source: 8-10 · 2.1 Density Functional Theory (DFT) Method and Models · Figures S3-S4, S14

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Defect-1 total energy	-801.447 eV	—	read from rendered Figure S4	Figure Axis Exact Reported	10 · 2.1 Density Functional Theory (DFT) Method and Models · Figure S4
Defect-2 total energyMarked as a best value within this paper	-801.758 eV	—	read from rendered Figure S4	Figure Axis Exact Reported	10 · 2.1 Density Functional Theory (DFT) Method and Models · Figure S4
Defect-3 total energy	-801.664 eV	—	read from rendered Figure S4	Figure Axis Exact Reported	10 · 2.1 Density Functional Theory (DFT) Method and Models · Figure S4
Defect-4 total energy	-801.681 eV	—	read from rendered Figure S4	Figure Axis Exact Reported	10 · 2.1 Density Functional Theory (DFT) Method and Models · Figure S4
Defect-5 total energy	-801.650 eV	—	read from rendered Figure S4	Figure Axis Exact Reported	10 · 2.1 Density Functional Theory (DFT) Method and Models · Figure S4
Defect-6 total energy	-801.587 eV	—	read from rendered Figure S4	Figure Axis Exact Reported	10 · 2.1 Density Functional Theory (DFT) Method and Models · Figure S4

COMSOL 5.5 finite element simulation

Screen-printed Cu-BHT pH 2 electrochemical sensor · Electrode

2D domain 125 um wide and 1000 um high above working electrode; bulk analyte concentration 50 mmol/L; electrolyte potential phi_l = 0; surface H2O2 fixed at 0 for extreme mass-transfer condition.

Atmosphere: computational model
Geometry: 50 uL analyte droplet on working electrode
Context: sensor mass-transfer model
Measurement source: 11-12 · 2.2 Finite Element Method (FEM) Simulations · Figure S32

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Sensor droplet volume sufficient for mass-transfer gradient	50 uL droplet with approximately 1600 um liquid film thickness	1600 um thickness	approximately 1600 um	Text Approximate	20827 · Practical Applications · Figure S32