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。
Single-atom Y supported on ITO surface for NO and CO gases adsorption:a first-principles study
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 calcu-lated 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 ad-sorption properties of NO and CO gas molecules on ITO and Y/ITO surfaces were studied by first-principles cal-culations.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 her-mic 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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