| Cite this article as: Zhang Wei-Zhong,Li Hai-Xia,Wu Hao-Wei,Yu Zhen,Zhang Shan-Xiang. Study on the adsorption characteristics of gas by Sc-doped ZnO based on first principles [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 011009 (in Chinese) |
| Study on the adsorption characteristics of gas by Sc-doped ZnO based on first principles |
| Hits 116 Download times 38 Received:June 14, 2023 Revised:July 02, 2023 |
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| DOI
10.19855/j.1000-0364.2025.011009 |
| Key Words
first principles Sc-doped ZnO toxic gases adsorption characteristics |
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| Abstract
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| CO, SO2, H2S are typical toxic gases gushing out of coal and surrounding rock or produced during production in mines. In the paper, first principles and density functional theory were used to study the adsorption characteristics of rare earth element Sc-doped ZnO on single gas molecules (CO, SO2, H2S). Through the analysis of the Mulliken, band structure, DOS and DCD of each system, the results show that: Sc-ZnO(001)-Zn position doping system has the best stability, the adsorption energy of Sc-ZnO on individual CO, SO2 and H2S molecules was -0.140 eV, -1.885 eV and -0.093 eV, respectively, of which the adsorption of SO2 molecules was chemical adsorption and the rest was physical adsorption. The feasibility of Sc-ZnO as a semiconductor gas sensor to detect three toxic gases was determined, especially for SO2 gas, which provided theoretical guidance for Sc-ZnO as a gas sensing material to detect toxic gas in mines. |
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