ITO负载单原子钇吸附NO和CO的第一性原理研究

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-principle 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 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.