N_2O在Pt(111)表面的吸附结构

The adsorptionstructure of N_2O on the Pt(111) surface

基于密度泛函理论和周期平板模型,通过Nt-T,Nt-T-O-T,Nt-B-O-T,Nt-B-Nc-T和Nt-T-Nc-T五种吸附结构研究了N2O分子在Pt(111)表面的吸附,发现Nt-T位是最稳定的吸附位,且吸附主要是通过末端Nt原子与表面作用.从吸附结构分析了N2O分子在Pt表面可能的解离过程.

Based on the density functional theory （DFT） and periodic slab model, we study in detail the adsorption of NzO molecules on the Pt（111） surface using five adsorption structure（Nt-T, Nt-T-O -T, Nt-B-O-T, Nt-B-Nc-T and Nt-T-Nc-T）. It is concluded that the Nt--T structure is the most stable adsorption site, and the adsorption interaction of N20 on the Pt surface is mainly through Nt atom. The possible dissociation process is analyzed through adsorption structure for N20 molecules on the Pt surface.