| Cite this article as: 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.(原子与分子物理学报), 2024, 41: 061007 (in Chinese) |
| Single-atom Y supported on ITO surface for NO and CO gases adsorption : a first-principle study |
| Hits 95 Download times 26 Received:March 08, 2023 Revised:April 02, 2023 |
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NO CO Single-atom Y Adsorption First-principle ITO |
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| Abstract
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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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