cMOF Evidence Base
Computational Modelling — Single-Atom Catalysts in Conductive Metal-Organic Frameworks: Enabling Reversible Gas Sensing at Room Temperature

Measurement evidence

Computational Modelling

Single-Atom Catalysts in Conductive Metal-Organic Frameworks: Enabling Reversible Gas Sensing at Room Temperature · Park C., Shin H., Jeon M. et al. · ACS Nano · 2024

2 measurement groups · 11 results

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

Kohn-Sham DFT using VASP 5.4.1 with Bader charge analysis

Density functional theory

Pd1-Cu3(HITP)2 DFT model · Model

NO2 adsorption, charge transfer, and framework deformation for pristine cMOF and Pd1-cMOF models.

Geometry
DFT models of Cu3(HITP)2 and Pd1-Cu3(HITP)2 with NO2 adsorbate.
Context
Pd1-cMOF model compared with pristine cMOF model.
Measurement source
rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5; Figures S18-S19
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Pristine cMOF average interfacial angle after NO2 binding30.4 deg——Text
Exact Reported		rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5c
Pristine cMOF deformation energy after NO2 binding0.405 eV——Text
Exact Reported		rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5c
NO2 adsorption energy on pristine cMOF model-1.45 eV——Text
Exact Reported		rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5a
NO2 adsorption energy on Pd1-cMOF modelMarked as a best value within this paper-1.72 eV——Text
Exact Reported		rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5b
Charge transfer from pristine cMOF to NO20.777 e——Text
Exact Reported		rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5a
Charge transfer from Pd1-cMOF to NO2Marked as a best value within this paper0.827 e——Text
Exact Reported		rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5b
Pd1-cMOF average interfacial angle after NO2 bindingMarked as a best value within this paper18.1 deg——Text
Exact Reported		rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5d
Pd1-cMOF deformation energy after NO2 bindingMarked as a best value within this paper0.134 eV——Text
Exact Reported		rendered page 6 / article p.26071 · Elucidation of Gas Sensing Mechanisms · Figure 5d

Kohn-Sham DFT using VASP 5.4.1, PAW, PBE, Grimme DFT-D3, spin polarisation, 520 eV cutoff

Density functional theory

Pd1-Cu3(HITP)2 DFT model · Model

Pd single-atom binding to Cu3(HITP)2 at interplanar 1D pore-wall, N-Pd-N basal-plane, and N-Pd-Cu basal-plane sites.

Geometry
Eclipsed bulk Cu3(HITP)2 and slab model with 20 A vacuum for basal-plane sites.
Context
Pd1 model compared with pristine Cu3(HITP)2 model.
Measurement source
rendered pages 4 and 7 / article pp.26069 and 26072 · Characterization; Computational Details · Figure 2e; Figure S3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT Pd binding energy at basal-plane N-Pd-Cu site-2.46 eV——Text
Exact Reported		rendered page 4 / article p.26069 · Characterization of SACs Stabilized in cMOF · Figure S3
DFT Pd binding energy at basal-plane N-Pd-N site-1.89 eV——Text
Exact Reported		rendered page 4 / article p.26069 · Characterization of SACs Stabilized in cMOF · Figure S3
DFT Pd binding energy at interplanar 1D pore-wall siteMarked as a best value within this paper-3.41 eV——Text
Exact Reported		rendered page 4 / article p.26069 · Characterization of SACs Stabilized in cMOF · Figure 2e; Figure S3