HAN Xin-yan (韩新艳), REN Jun (任君), CAO Duan-lin (曹端林), ZHU Jia-ping (朱佳平)
(College of Chemical Engineering and environment, North Universtiy of China, Taiyuan 030051, China)
Abstract： The adsorption of CH3CN and CH3NC on the Pt(111) surface at the 1/4 monolayer (ML) coverage has been carried out at the level of density functional theory for understanding hydrogenation processes of nitriles. The most favored adsorption structure for CH3CN 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 CH3NC 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, becoming 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.
Key words：acetonitrile; methyl isocyanide; adsorption; Pt(111) surface; density functional theory（DFT）
CLD number： O647 Document code： A
Article ID： 1674-8042(2013)01-0097-06doi： 10.3969/j.issn.1674-8042.2013.01.021
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