NOX在Pt及其合金表面吸附的第一性原理模拟研究
First-principles simulation of NOX adsorption on Pt and its alloys

本研究通过密度泛函理论(DFT)模拟氮氧化物(NOX)在Pt及Pt/(Au,Rh)合金slab模型(111)表面的吸附行为，计算其吸附能与结合能. 对比NO和NO2的实验结果，表明合金元素的添加，可能使Pt(111)对NOX的吸附能力和选择性发生变化，其中Au元素表面置换使得总吸附能力下降，但更容易吸附NO2；Rh元素表面置换则使得总吸附能力提高，且更容易吸附NO.
The adsorptions of nitrogen oxides (NOX) on the slab models of Pt and its alloys’ surfaces were studied using density functional theory (DFT). The best binding sites and energies of NO and NO2 were calculated, which indicates that the addition of alloying elements may change the adsorption capacity and selectivity of NOX on Pt (111). The surface substitution of Au element makes the total adsorption capacity decrease, but it is more likely to adsorb NO2; Rh element improves the total adsorption capacity and NO is more easily adsorbed.