cMOF Evidence Base
Computational Modelling — Electrically Conductive Metal–Organic Framework Thin Film-Based On-Chip Micro-Biosensor: A Platform to Unravel Surface Morphology-Dependent Biosensing

Measurement evidence

Computational Modelling

Electrically Conductive Metal–Organic Framework Thin Film-Based On-Chip Micro-Biosensor: A Platform to Unravel Surface Morphology-Dependent Biosensing · Chen X., Dong J., Chi K. et al. · Advanced Functional Materials · 2021 · 2102855

2 measurement groups · 12 results

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

DFT band structure and projected density of states

Density functional theory

Cu3C6S6 DFT slab with s-Cu/ts-Cu/S/C adsorption sites · Model

Calculated band structure and projected density of states for Cu-BHT; equilibrium triclinic unit cell optimized with 3 x 3 x 9 Monkhorst-Pack k-point grid.

Geometry
periodic Cu3C6S6 model
Context
model system
Measurement source
p003 · Results and Discussion · Figure 2c
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated electronic structure characterband structure overlaps Fermi level; pseudogap around Fermi level; metallic-like character——Text
Qualitative		p003 · Results and Discussion · Figure 2c
DFT-optimised triclinic unit cell aa = 8.749 A——Text
Exact Reported		p008 · Experimental Section - Computational Method
DFT-optimised triclinic unit cell bb = 8.731 A——Text
Exact Reported		p008 · Experimental Section - Computational Method
DFT-optimised third lattice constant printed as aa = 3.432 A (likely c)——Text
Exact Reported		p008 · Experimental Section - Computational Method

DFT H2O2 adsorption and reaction free-energy calculations

Density functional theory

Cu3C6S6 DFT slab with s-Cu/ts-Cu/S/C adsorption sites · Model

H2O2 adsorption energies calculated for ts-Cu, s-Cu, S, and C sites; reaction energies for H2O2* + e- -> OH* + OH- compared across sites.

Geometry
Cu3C6S6 (001) slab with open-edge model
Context
model system
Measurement source
p006 · Results and Discussion · Figure 5c-d / Figure S22
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
H2O2 adsorption energy on C-0.35 eV——Text
Exact Reported		p006 · Results and Discussion · Figure 5c
H2O2 adsorption energy on S-0.37 eV——Text
Exact Reported		p006 · Results and Discussion · Figure 5c
H2O2 adsorption energy on s-Cu-0.4 eV——Text
Rounded Reported		p006 · Results and Discussion · Figure 5c
H2O2 adsorption energy on ts-CuMarked as a best value within this paper-2.7 eV——Text
Rounded Reported		p006 · Results and Discussion · Figure 5c
Reaction energy for H2O2* + e- -> OH* + OH- at C-1.92 eV——Text
Exact Reported		p006 · Results and Discussion · Figure 5d
Reaction energy for H2O2* + e- -> OH* + OH- at S-1.99 eV——Text
Exact Reported		p006 · Results and Discussion · Figure 5d
Reaction energy for H2O2* + e- -> OH* + OH- at s-Cu-1.67 eV——Text
Exact Reported		p006 · Results and Discussion · Figure 5d
Reaction energy for H2O2* + e- -> OH* + OH- at ts-CuMarked as a best value within this paper-2.7 eV——Text
Rounded Reported		p006 · Results and Discussion · Figure 5d