| 引用本文格式: Cao Yu,Wu Hai-Long,Qiu Chen,Zhang Li-Zhi,Wang Ze-Rui,Zhong Shan,Zhou Xiao-Long. Single-atom Y supported on ITO surface for NO and CO gases adsorption : a first-principle study [J]. J. At. Mol. Phys., 2024, 41(6): 061007 (in Chinese) [曹宇,吴海龙,邱辰,张立志,王泽瑞,钟山,周晓龙. ITO负载单原子钇吸附NO和CO的第一性原理研究 [J]. 原子与分子物理学报, 2024, 41(6): 061007] |
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| ITO负载单原子钇吸附NO和CO的第一性原理研究 |
| Single-atom Y supported on ITO surface for NO and CO gases adsorption : a first-principle study |
| 摘要点击 94 全文点击 26 投稿时间：2023-03-08 修订日期：2023-04-02 |
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| DOI编号
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| 中文关键词
NO CO 单原子钇 吸附 第一性原理 ITO |
| 英文关键词
NO CO Single-atom Y Adsorption First-principle ITO |
| 基金项目
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| 中文摘要
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| 基于密度泛函理论，对氧化铟锡（Indium Tin Oxide, ITO）表面负载单原子Y模型的表面性能进行了第一性原理计算。根据表面能计算结果可知，单原子Y最稳定负载位置为空位（H），即确定了ITO负载单原子钇（Single-atom Y supported on ITO, Y/ITO）稳定模型。对ITO和Y/ITO表面吸附气体分子（NO和CO）模型的吸附性能进行了第一性原理计算。根据对比ITO和Y/ITO表面的吸附能和态密度计算结果可知，单原子钇负载提高了ITO表面的稳定性和吸附性能。根据对比Y/ITO表面吸附NO和CO气体分子的吸附能和态密度计算结果可知，NO和CO气体分子吸附均为自发行为，过程放热。且NO气体分子更容易吸附在Y/ITO表面，即Y/ITO对NO气体分子更敏感。 |
| 英文摘要
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| Based on the density functional theory (DFT), the surface properties of a single-atom Y adsorption on ITO (Indium Tin Oxide, ITO) surface were studied by first-principles calculations. According to the calculated results of total energy about the system, the stability adsorption site of single-atom Y (Single-atom Y supported on ITO, Y/ITO) is hole site. So, the model structure was designed based on the total energy. The adsorption properties of NO and CO gas molecules on ITO and Y/ITO surfaces were studied by first-principles calculations. The calculated results of adsorption energy and density of states for NO and CO gas molecules on ITO and Y/ITO surfaces suggests that the single-atom Y can improve the stability and adsorption property of ITO surface, and the adsorption behavior for NO and CO gas molecules on Y/ITO surfaces is a spontaneous exot hermic process. Also, the NO gas molecule is easy to be absorbed to Y/ITO surface. Therefore , the Y/ITO surface shows certain selectivity for NO. |
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