Zinc oxide for gas sensing of formaldehyde: Density functional theory modelling of the effect of nanostructure morphology and gas concentration on the chemisorption …
HTT Tran, MJS Spencer - Materials Chemistry and Physics, 2017 - Elsevier
The adsorption of formaldehyde (HCHO) gas on different one-dimensional ZnO
nanostructures is examined using density functional theory calculations. The effects of …
nanostructures is examined using density functional theory calculations. The effects of …
[HTML][HTML] Improving sensing of formaldehyde using ZnO nanostructures with surface-adsorbed oxygen
SA Tawfik, H Tran, MJS Spencer - Nanoscale Advances, 2022 - pubs.rsc.org
Detection of pollutant gases, such as formaldehyde (HCHO), in our homes and surrounding
environment is of high importance for our health and safety. The effect of surface defects and …
environment is of high importance for our health and safety. The effect of surface defects and …
A density functional study on the formaldehyde recognition by Al-doped ZnO nanosheet
Y Fang, DD Yang, CY Xiang, M Shi, H Zhao… - Journal of Molecular …, 2020 - Elsevier
Experimental works have shown that doping ZnO nanosheets by the Al atom meaningfully
increases their sensitivity toward HCHO gas. Here, we applied density functional theory …
increases their sensitivity toward HCHO gas. Here, we applied density functional theory …
Computational investigation of sensing properties of Ca-doped zinc oxide nanotube toward formaldehyde
J Zhou, L Zou, X Zhang, L Ji, PDK Nezhad - Journal of Molecular Modeling, 2021 - Springer
Following an experimental work, we employed density functionals B3LYP, B97D, CAM-
B3LYP, BMK, and M06-HF to study the impact of Ca-doping on a ZnO nanotube (ZnONT) …
B3LYP, BMK, and M06-HF to study the impact of Ca-doping on a ZnO nanotube (ZnONT) …
Crystal plane-dependent gas-sensing properties of zinc oxide nanostructures: experimental and theoretical studies
The sensitivity of a metal oxide gas sensor is strongly dependent on the nature of the crystal
surface exposed to the gas species. In this study, two types of zinc oxide (ZnO) …
surface exposed to the gas species. In this study, two types of zinc oxide (ZnO) …
A density functional theory study on the formaldehyde detection mechanism by Pd-decorated ZnO nanotube
Z Zhang, W Sun, S Hamreh - Journal of Physics and Chemistry of Solids, 2020 - Elsevier
Experimental works have shown that decoration of noble metals on the metal oxides
significantly increases their sensitivity toward different gases. In this work, density functional …
significantly increases their sensitivity toward different gases. In this work, density functional …
ZnO/TiO2 hetero-structured nanosheets for effectively detecting formaldehyde at room temperature
A Xukeer, J Li - Journal of Alloys and Compounds, 2024 - Elsevier
Abstract In this study, ZnO/TiO 2 nanosheets were synthesized using a hydrothermal method
followed by annealing. The resulting hierarchical ZnO–TiO 2 heterostructures exhibited …
followed by annealing. The resulting hierarchical ZnO–TiO 2 heterostructures exhibited …
Preadsorption of O2 on the Exposed (001) Facets of ZnO Nanostructures for Enhanced Sensing of Gaseous Acetone
C Li, H Zhou, S Yang, L Wei, Z Han… - ACS Applied Nano …, 2019 - ACS Publications
The O2 preadsorption properties prior to the application for nanomaterials have rarely
attracted attention; however, they greatly affect the surface nature between gas and …
attracted attention; however, they greatly affect the surface nature between gas and …
Investigation on the transformation of absorbed oxygen at ZnO {101̅0} surface based on a novel thermal pulse method and density functional theory simulation
T Yang, Y Liu, W Jin, Y Han, S Yang, W Chen - ACS sensors, 2017 - ACS Publications
Absorbed oxygen plays a key role in gas sensing process of ZnO nanomaterials. In this
work, the transformation of absorbed oxygen on ZnO (101̅0) and its effects on gas sensing …
work, the transformation of absorbed oxygen on ZnO (101̅0) and its effects on gas sensing …
Design and evaluation of Cu-modified ZnO microspheres as a high performance formaldehyde sensor based on density functional theory
Y Chen, Y Zhang, H Zhang, C Chen - Applied Surface Science, 2020 - Elsevier
Abstract Based on Cu-modified ZnO (CZO), a highly sensitive gas sensor for formaldehyde
(HCHO) detection at room temperature was prepared by the sol–gel method, and the …
(HCHO) detection at room temperature was prepared by the sol–gel method, and the …
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