cMOF Evidence Base
Computational Modelling — Ultrafast in Situ Synthesis of Large-Area Conductive Metal-Organic Frameworks on Substrates for Flexible Chemiresistive Sensing

Measurement evidence

Computational Modelling

Ultrafast in Situ Synthesis of Large-Area Conductive Metal-Organic Frameworks on Substrates for Flexible Chemiresistive Sensing · Chen X., Lu Y., Dong J. et al. · ACS Applied Materials and Interfaces · 2020 · 57235-57244

2 measurement groups · 10 results

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

DFT NH3 adsorption energy

Density functional theory

Cu3C6S6 slab with NH3 adsorption sites · Model

VASP; GGA-PBE; PAW; plane-wave cutoff 400 eV; Gaussian smearing 0.05 eV; DFT-D3 dispersion

Atmosphere
vacuum
Geometry
Cu3C6S6 slab adsorption sites
Context
model Cu-BHT surface
Measurement source
p004 and p007; article pages 57238, 57241 · 2.6 Computational Method; 3.5 · Figure 5d
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
NH3 adsorption energy at Cu2cMarked as a best value within this paper-1.51 eV——Text
Exact Reported		p007; article page 57241 · 3.5 Sensing Mechanism · Figure 5d
NH3 adsorption energy at Cu4c-0.35 eV——Text
Exact Reported		p007; article page 57241 · 3.5 Sensing Mechanism · Figure 5d
NH3 adsorption energy at edge S-0.31 eV——Text
Exact Reported		p007; article page 57241 · 3.5 Sensing Mechanism · Figure 5d
NH3 adsorption energy at top C-0.19 eV——Text
Exact Reported		p007; article page 57241 · 3.5 Sensing Mechanism · Figure 5d
NH3 adsorption energy at top S-0.23 eV——Text
Exact Reported		p007; article page 57241 · 3.5 Sensing Mechanism · Figure 5d

DFT lattice optimisation

Density functional theory

Cu3C6S6 slab with NH3 adsorption sites · Model

Hexagonal Cu3C6S6 unit cell; 7 x 7 x 2 k-point grid

Atmosphere
vacuum
Geometry
periodic unit cell/slab
Context
model Cu-BHT surface
Measurement source
p004; article page 57238 · 2.6 Computational Method
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Plane-wave kinetic-energy cutoff400 eV——Text
Exact Reported		p004; article page 57238 · 2.6 Computational Method
Calculated lattice constant aa = b = 8.742 A——Text
Exact Reported		p004; article page 57238 · 2.6 Computational Method
Calculated lattice constant ba = b = 8.742 A——Text
Exact Reported		p004; article page 57238 · 2.6 Computational Method
Calculated lattice constant cc = 3.764 A——Text
Exact Reported		p004; article page 57238 · 2.6 Computational Method
Optimised slab interlayer distance3.601 A——Text
Exact Reported		p004; article page 57238 · 2.6 Computational Method