cMOF Evidence Base
Computational Modelling — Two-Dimensional Conjugated Metal-Organic Frameworks with Large Pore Apertures and High Surface Areas for NO2 Selective Chemiresistive Sensing

Measurement evidence

Computational Modelling

Two-Dimensional Conjugated Metal-Organic Frameworks with Large Pore Apertures and High Surface Areas for NO2 Selective Chemiresistive Sensing · Chen P., Su X., Wang C. et al. · Angewandte Chemie - International Edition · 2023 · e202306224

1 measurement group · 7 results

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

VASP DFT, PBE-GGA, PAW, 450 eV cutoff, 1x1x1 Gamma-centred k-points

Density functional theory

HIOTP-Ni DFT model · Model

Gas adsorption models for NO2, NH3, CO2, acetone on Ni portion of HIOTP-Ni and NO2 on HIOTP-Cu.

Atmosphere
computational vacuum slab with 15 Angstrom vacuum
Geometry
model surface
Context
model systems
Measurement source
S3 / S22 · DFT calculations · Tables S5-S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HIOTP-Cu NO2 nearest distance2.077 Angstrom——SI Table
Exact Reported		S22 · Table S6 · Table S6
HIOTP-Cu NO2 adsorption energy-0.515 eV——SI Table
Exact Reported		S22 · Table S6 · Table S6
HIOTP-Ni acetone adsorption energy-0.117 eV——SI Table
Exact Reported		S22 · Table S5 · Table S5
HIOTP-Ni CO2 adsorption energy-0.124 eV——SI Table
Exact Reported		S22 · Table S5 · Table S5
HIOTP-Ni NH3 adsorption energy-0.099 eV——SI Table
Exact Reported		S22 · Table S5 · Table S5
HIOTP-Ni NO2 nearest distanceMarked as a best value within this paper2.027 Angstrom——SI Table
Exact Reported		S22 · Table S5 · Table S5
HIOTP-Ni NO2 adsorption energyMarked as a best value within this paper-0.590 eV——SI Table
Exact Reported		S22 · Table S5 · Table S5