| 引用本文格式: 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., 2025, 42(1): 011009 (in Chinese) 张巍钟,李海侠,吴浩伟,于镇,张善祥. 基于第一性原理的Sc掺杂ZnO对气体的吸附特性研究 [J]. 原子与分子物理学报, 2025, 42(1): 011009] |
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| 基于第一性原理的Sc掺杂ZnO对气体的吸附特性研究 |
| Study on the adsorption characteristics of gas by Sc-doped ZnO based on first principles |
| 摘要点击 188 全文点击 90 投稿时间：2023-06-14 修订日期：2023-07-02 |
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| DOI编号
10.19855/j.1000-0364.2025.011009 |
| 中文关键词
第一性原理 Sc掺杂ZnO 有毒气体 吸附特性 |
| 英文关键词
first principles Sc-doped ZnO toxic gases adsorption characteristics |
| 基金项目
省市自然科学基金 |
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| 中文摘要
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| CO、SO2、H2S是矿井内由煤炭及围岩中涌出或在生产过程中产生的的典型有毒气体,本文采用第一性原理及密度泛函理论研究了稀土元素Sc掺杂ZnO对单个气体分子（CO、SO2、H2S）的吸附特性。通过对各体系布居分布、能带结构、态密度及差分电荷密度分析，研究结果表明：Sc-ZnO(001)-Zn位掺杂体系稳定性最好，Sc-ZnO对单个CO、SO2及H2S分子的吸附能分别为-0.140 eV、-1.885 eV及-0.093 eV，其中对SO2分子的吸附为化学吸附，其余为物理吸附。确定了Sc-ZnO作为半导体气敏传感器来检测三种有毒气体的可行性，尤其是对于SO2气体，为Sc-ZnO作为气敏传感材料实现对矿井有毒气体的检测提供了理论指导。 |
| 英文摘要
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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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