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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. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)