The adsorption of CH3CN and CH3NC on the Pt（lll） surface at the 1/4 monolayer （ML） coverage has been car-ried out at the level of density functional theory for understanding hydrogenation processes of nitriles. Th...The adsorption of CH3CN and CH3NC on the Pt（lll） surface at the 1/4 monolayer （ML） coverage has been car-ried out at the level of density functional theory for understanding hydrogenation processes of nitriles. The most favored ad-sorption structure for CH3 CN is the C--N bond almost parallel to the surface with the C-N bond interaction with adjacent surface Pt atoms. For CH3NC, the most stable configuration is the CH3 NC locates at the face center cubic （fcc） site with the C-atom bonded to three Pt atoms. In addition, the HCN and HNC adsorption has been computed, and the adsorption pattern is nearly similar to the CH3CN and CH3NC, respectively. The adsorbed molecules rehybridize on the surface, be-coming non-linear with a bent C-C-N or C-N-C angle. Furthermore, the binding mechanism of these molecules on the Pt（111） surface is also analyzed.展开更多
基金Natural Science Foundation of Shanxi Province(No. 2009011014)
文摘The adsorption of CH3CN and CH3NC on the Pt（lll） surface at the 1/4 monolayer （ML） coverage has been car-ried out at the level of density functional theory for understanding hydrogenation processes of nitriles. The most favored ad-sorption structure for CH3 CN is the C--N bond almost parallel to the surface with the C-N bond interaction with adjacent surface Pt atoms. For CH3NC, the most stable configuration is the CH3 NC locates at the face center cubic （fcc） site with the C-atom bonded to three Pt atoms. In addition, the HCN and HNC adsorption has been computed, and the adsorption pattern is nearly similar to the CH3CN and CH3NC, respectively. The adsorbed molecules rehybridize on the surface, be-coming non-linear with a bent C-C-N or C-N-C angle. Furthermore, the binding mechanism of these molecules on the Pt（111） surface is also analyzed.
