Pd（100）表面Ag原子对CCH3吸附影响的理论研究  

Theoretical investigation of the CCH3 adsorption influenced by the Ag atoms alloyed on the Pd（100） surface

作　　者：张东阳 李强[1] 谭昊轩 何宇鹏[1] 宋丽娟[1] ZHANG Dong-yang;LI Qiang;TAN Hao-xuan;HE Yupeng;SONG Li-juan(College of Chemistry,Chemical Engineering and Environmental Engineering Fushun 113001,China, Liaoning Shihua University)

机构地区：[1]辽宁石油化工大学化学化工与环境学部

出　　处：《分子科学学报》2018年第5期430-435,共6页Journal of Molecular Science

基　　金：辽宁省博士科研启动基金指导计划项目(201601320);辽宁石油化工大学引进人才科研启动基金资助项目(2016XJJ-016).

摘　　要：采用密度泛函理论方法,运用周期性表面模型对CCH3在PdAgx/Pd（100）表面的垂直吸附进行了结构优化和能量计算.结果表明：在金属Pd中掺杂Ag可以有效地降低金属表面对CCH3的吸附效果,由于Ag的金属性较Pd强,Ag的加入改变了其金属表面的电子排布.当CCH3吸附在PdAgx/Pd（100）表面时,随着Ag含量的增加,表面对CCH3的电子供给慢慢由Pd原子提供大量电子转向为Ag原子提供大量电子,而C—Ag键强度较弱,从而进一步降低了CCH3与金属表面的吸附效果.The adsorption of CCH3 on the PdxAg/Pd（100） surface has been optimized and studied using periodic surface mode based on the density functional theory calculations. The results showed that alloying Ag atom on Pd surface can effectively reduce the adsorption of CCH3 on the metal surface. Because the metallicity of Ag atom is stronger than that of Pd, the mixture of Ag and Pd atom changes the electron configuration of metal surface. With the increasing the content of Ag, the Ag atom replaces Pd to offer a large number of electrons when CCH3 is adsorbed on the PdxAg/Pd（100） surface. However, the strength of C—Ag bond is weak, which further reducing the adsorption effect of CCH3 on the PdxAg/Pd（100） surface.

关 键 词：CCH3 吸附 钯银表面合金 密度泛函理论 

分 类 号：O647[理学—物理化学]