Computational Modelling — Zeolites as a Class of Semiconductors for High-Performance Electrically Transduced Sensing

Measurement evidence

Computational Modelling

Zeolites as a Class of Semiconductors for High-Performance Electrically Transduced Sensing · Wang T., Chu Y., Li X. et al. · Journal of the American Chemical Society · 2023 · 5342-5352

2 measurement groups · 10 results

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

DFT adsorption energy and Mulliken charge calculations

Density functional theory

Na-ZSM-5 model (Si/Al = 15) · Model

Guest molecules NH3, H2S, H2, CO adsorbed on Na-ZSM-5 models

Atmosphere: computational
Geometry: periodic adsorption models
Context: model system
Measurement source: 5344 · Computational Methods · Figure 4f-h; Tables S7-S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Average CO adsorption energy on Na-ZSM-5 model Si/Al = 15	-15.8 kJ/mol	—	—	SI Table Exact Reported	63 · Supplementary Tables · Table S7
Average H2 adsorption energy on Na-ZSM-5 model Si/Al = 15	-7.4 kJ/mol	—	—	SI Table Exact Reported	63 · Supplementary Tables · Table S7
Average H2S adsorption energy on Na-ZSM-5 model Si/Al = 15	-27.8 kJ/mol	—	—	SI Table Exact Reported	63 · Supplementary Tables · Table S7
Average NH3 adsorption energy on Na-ZSM-5 model Si/Al = 15Marked as a best value within this paper	-35.2 kJ/mol	—	—	SI Table Exact Reported	63 · Supplementary Tables · Table S7
Average NH3 adsorption energy on Na-ZSM-5 model Si/Al = 23	-33.9 kJ/mol	—	—	SI Table Exact Reported	63 · Supplementary Tables · Table S7
Average NH3 adsorption energy on Na-ZSM-5 model Si/Al = 47	-33.5 kJ/mol	—	—	SI Table Exact Reported	63 · Supplementary Tables · Table S7
Mulliken depleted electron charge on adsorbed NH3 across six Lewis acid sites	0.072-0.078 \|e\|	—	—	SI Table Range	64 · Supplementary Tables · Table S8

DMol3 DFT, GGA-PBE, DND basis, DFT-D

Density functional theory

Na-ZSM-5 model (Si/Al = 15) · Model

Periodic ZSM-5 models; K-point separation 0.005 A^-1; optimized structures used for band structure and PDOS

Atmosphere: computational
Geometry: periodic unit cell
Context: model system
Measurement source: 5344 · Computational Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated direct band gap for Na-ZSM-5 model Si/Al = 15Marked as a best value within this paper	~4.8 eV	—	—	Caption Approximate	5345 · Figure caption · Figure 2e
Calculated direct band gap for Na-ZSM-5 model Si/Al = 23	~4.9 eV	—	—	Caption Approximate	31 · Supplementary Figures · Figure S21
Calculated direct band gap for Na-ZSM-5 model Si/Al = 47	~5.2 eV	—	—	Caption Approximate	33 · Supplementary Figures · Figure S23