NO在Pt(111)表面的振动和离解

The vibration and dissociation of NO on Pt(111) surface

基于密度泛函理论和周期平板模型研究了NO在Pt(111)表面的吸附,通过扫描隧道显微镜(STM)的理论计算分析了吸附的结构特征.计算得到的Pt-NO伸缩振动(ν2)频率基本保持不变,受阻平动(ν3,ν4)和受阻转动(ν5,ν6)完全是简并的.采用CI-NEB方法讨论了NO在Pt(111)表面的离解过程,研究结果表明NO在Pt(111)表面的离解比较困难,必须克服2.29eV的能垒.

The absorption of NO on the Pt （111） surface is investigated based on the density functional theory and the periodic slab model. The absorption structure is analyzed through scanning tunneling microscopy （STM） image. The calculated Pt-NO stretching vibration （v2） frequency is almost unchanged, and the frequencies of blocked translation （v3, v4） and blocked rotation （v5, V6） are completely degenerate. The dissociation processes of NO on Pt （111） surface are discussed in detail using the CI-NEB method. The results show that the dissociation of NO on Pt （111） surface is difficult and it must overcome 2.29 eV energy barrier to achieve it.