水环境对CO在Cu/N-TiO_2(001)表面吸附影响的理论研究

Effect of H_2O adsorption for CO on(Cu,N)-TiO_2(100)surface:a DFT calculations

采用基于周期性密度泛函理论的平面波超软赝势的PBE+U方法,计算了CO吸附于Cu/N-TiO2(001)表面在无水及有水预吸附两种条件下不同位置的吸附能、最优化结构及态密度的变化.通过吸附能的比较,得出了CO在上述2个表面的最佳吸附位置、吸附结构及成键状态.通过态密度的变化分析了H2O对CO在表面吸附的影响.

Using the first-principles calculations by PBE＋U methods,the adsorption energies,the structure optimizations,and partial density of states（PDOS）of CO adsorbed on different sites of anatase（Cu,N）-TiO2（001）surface are calculated,with and without H2 O adsorbed on.The comparisons of the adsorption energies suggest that the preferred sites of CO adsorbed,the optimized adsorption structures and chemical bonds,while the PDOS revealed the effect of the ahead adsorption of H2 O to CO.