“Theoretical Study for Fundamental Properties and Applications of ZnO Nanoparticles” | ||
| البحوث التطبيقية في العلوم والانسانيات | ||
| Volume 2, Issue 1, 2025, Pages 149-167 PDF (1.87 M) | ||
| Document Type: المقالة الأصلية | ||
| DOI: 10.21608/aash.2025.459823 | ||
| Authors | ||
| Hayam Osman; Shaza Abdelwahab; Rawda Hassan; Shahd Ayman* ; Shahd Ahmed* ; Menna Muhamed* ; Marina Mesheal* ; Hayam Osman Taha* | ||
| Associate Professor of Physics Ain Shams University, Faculty of Education | ||
| Abstract | ||
| Rapid urbanization over the past decade has significantly increased air pollution, posing serious health and environmental risks. Among the most harmful pollutants are carbon monoxide (CO) and nitrogen monoxide (NO). In this study, density functional theory (DFT), using the 6-31G(d) basis set, was used to investigate the adsorption and sensing performance of pristine Zn₁₂O₁₂, Ni-Zn₁₂O₁₂ (decorated) and NiZn₁₁O₁₂ (doped) nanoclusters toward CO and NO gases. The estimated values for the CO and NO molecule adsorption on the Ni-doped cluster are -1.63 eV and -1.505 eV, respectively. Also, the electronic sensitivity of pure Zn₁₂O₁₂ nanoclusters decorated with Ni to CO and NO gas was investigated. It was found that adding the Ni atom to pristine Zn₁₂O₁₂ changed the cluster sensitivity. The estimated values for the CO and NO molecule adsorption on the Ni-decorated cluster are -3.104 eV and -3.044 eV , respectively. These studies demonstrated that Ni-Zn₁₂O₁₂ and NiZn₁₁O₁₂ nanoclusters can be suggested as an effective choice for gas sensors that can identify CO and NO gases. Additionally, the computation results from CO and NO adsorption on Ni- Zn₁₂O₁₂ nanocluster indicates that Ni- Zn₁₂O₁₂ nanocluster has the most potential to improve the accuracy and reliability of hazardous substances, such as NO, and CO, detection in next-generation sensor technologies. | ||
| Keywords | ||
| Ni-doped; DFT; Gas sensors; ZnO nanocage; Zn₁₂O₁₂ | ||
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