Computational Modelling — 1D Conductive Metal-Organic Framework-Enabled Dual-Parameter MEMS Gas Sensor for Thermal Runaway Monitoring

2 measurement groups · 6 results

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

CO@CuBTA DFT adsorption model · Model

500 eV plane-wave cut-off; 1e-5 eV energy criterion; forces below 0.02 eV A^-1; 20 A vacuum spacing

Context: CO@CuBTA model
Measurement source: p.12 · Experimental Section, DFT Calculations · Equation 2; Figure 5d,f; Table S6-S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CO adsorption energy on CuBTA	-0.535 eV	—	—	SI Table Exact Reported	SI p.34 · Supporting Tables · Table S7
Charge transfer to CuBTA upon CO adsorption	0.086 e	—	—	SI Table Exact Reported	SI p.34 · Supporting Tables · Table S7
Cu-CO distance	0.2134 nm	—	—	SI Table Exact Reported	SI p.33 · Supporting Tables · Table S6

CO@NiBTA DFT adsorption model · Model

500 eV plane-wave cut-off; 1e-5 eV energy criterion; forces below 0.02 eV A^-1; 20 A vacuum spacing

Context: CO@NiBTA model
Measurement source: p.12 · Experimental Section, DFT Calculations · Equation 2; Figure 5e,f; Table S6-S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CO adsorption energy on NiBTA	-0.795 eV	—	—	SI Table Exact Reported	SI p.34 · Supporting Tables · Table S7
Charge transfer to NiBTA upon CO adsorption	0.164 e	—	—	SI Table Exact Reported	SI p.34 · Supporting Tables · Table S7
Ni-CO distance	0.1641 nm	—	—	SI Table Exact Reported	SI p.33 · Supporting Tables · Table S6