cMOF Evidence Base
Computational Modelling — High-Performance H2S Sensors to Detect SF6 Leakage

Measurement evidence

Computational Modelling

High-Performance H2S Sensors to Detect SF6 Leakage · Zhao X., Jiang S., Zhang Z. et al. · ACS Sensors · 2024 · 5512-5519

3 measurement groups · 10 results

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

DFT with VASP; PBE-GGA; DFT-D2 vdW correction; Bader charge analysis

Density functional theory

Co1.8Ni1.2(HITP)2 DFT model · Model

H2S adsorption energy, charge transfer and PDOS on Co1.8Ni1.2(HITP)2 model; plane-wave cutoff 400 eV; k-point grids 2 x 2 x 5 and 4 x 4 x 5.

Atmosphere
computational H2S adsorption
Geometry
periodic model
Context
model system
Measurement source
5-6 · Computational method
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
H2S adsorption energyMarked as a best value within this paper-0.255 eV——Text
Exact Reported		6 · 2.4. Gas-Sensing Mechanism · Figure 5e
H2S charge transfer quantityMarked as a best value within this paper0.027 e——Text
Exact Reported		6 · 2.4. Gas-Sensing Mechanism · Figure 5e
Bader charge change on Co-0.002 e——SI Table
Exact Reported		26 · Table S5 · Table S5
Bader charge transfer to H2SMarked as a best value within this paper0.027 e——SI Table
Exact Reported		26 · Table S5 · Table S5
Bader charge change on N-0.021 e——SI Table
Exact Reported		26 · Table S5 · Table S5
Bader charge change on Ni0.013 e——SI Table
Exact Reported		26 · Table S5 · Table S5

DFT with VASP; PBE-GGA; DFT-D2 vdW correction; Bader charge analysis

Density functional theory

Co3(HITP)2 DFT model · Model

H2S adsorption energy and charge transfer on Co3(HITP)2 model; plane-wave cutoff 400 eV; k-point grids 2 x 2 x 5 and 4 x 4 x 5.

Atmosphere
computational H2S adsorption
Geometry
periodic model
Context
model system
Measurement source
5 · Computational method
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
H2S adsorption energy-0.202 eV——Text
Exact Reported		6 · 2.4. Gas-Sensing Mechanism · Figure 5e
H2S charge transfer quantity0.020 e——Text
Exact Reported		6 · 2.4. Gas-Sensing Mechanism · Figure 5e

DFT with VASP; PBE-GGA; DFT-D2 vdW correction; Bader charge analysis

Density functional theory

Ni3(HITP)2 DFT model · Model

H2S adsorption energy and charge transfer on Ni3(HITP)2 model; plane-wave cutoff 400 eV; k-point grids 2 x 2 x 5 and 4 x 4 x 5.

Atmosphere
computational H2S adsorption
Geometry
periodic model
Context
model system
Measurement source
5 · Computational method
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
H2S adsorption energy-0.166 eV——Text
Exact Reported		6 · 2.4. Gas-Sensing Mechanism · Figure 5e
H2S charge transfer quantity0.006 e——Text
Exact Reported		6 · 2.4. Gas-Sensing Mechanism · Figure 5e