ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study
Source abstract
Abstract
We investigated the detection of chloroform (CHCl3) using ZnO nanoclusters via density functional theory calculations. The effects of various concentrations of CHCl3, as well as the deposition of O atoms, on the adsorption over ZnO nanoclusters were analyzed via geometric optimizations. The calculated difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital for ZnO was 4.02 eV. The most stable adsorption characteristics were investigated with respect to the adsorption energy, frontier orbitals, elemental positions, and charge transfer. The results revealed that ZnO nanoclusters with a specific geometry and composition are promising candidates for chloroform-sensing applications.
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Research context
OpenAlex topics: Gas Sensing Nanomaterials and Sensors · ZnO doping and properties · Mercury impact and mitigation studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Promising Centre for Sensors and Electronic Devices (PCSED), Najran University, Najran 11001, Saudi Arabia
Department of Physics, Faculty of Science and Arts, Najran University, Najran 11001, Saudi Arabia
Physics Department, Faculty of Education, Ain Shams University, Cairo 11566, Egypt
Department of Chemistry, Faculty of Science and Arts, Najran University, Najran 11001, Saudi Arabia
Department of Applied Medical Science, Community College, King Saud University, Riyadh 11437, Saudi Arabia
Biomedical Engineering Department, Faculty of Engineering, Helwan University, P.O. Box, Helwan 11792, Egypt
Chemical Engineering Department, King Saud University, P. O. Box 800, Riyadh 11421, Saudi Arabia
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