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配体保护下的Au20团簇吸附和活化CO的理论研究
  • 摘要

    用密度泛函理论方法计算了CO分子吸附在有机配体聚乙烯吡咯烷酮poly(N-vinyl-2-pyrrolidone)(PVP)保护下的Au20团簇上的稳定构型的结构和性质.配体PVP通过物理吸附主要作用于Au20团簇的顶点位置.与Au20比较,配体的存在有利于CO的吸附和活化,其根本原因是PVP和CO在Au20表面分别作为供电子和吸电子基团产生的协同效应.中性及阴离子Au20团簇对配体和CO的吸附强度不同,前者对PVP吸附作用较强,后者对CO的吸附和活化作用较强.

  • 作者

    黄德林  高艳蓉  余盛萍  陈军宪  杨明理  HUANG De-lin  GAO Yan-rong  YU Sheng-ping  CHEN Jun-xian  YANG Ming-li 

  • 作者单位

    西南民族大学化学与环境保护工程学院,四川 成都,610041/西南民族大学化学与环境保护工程学院,四川 成都610041;四川大学原子与分子物理研究所,四川 成都610065/四川大学原子与分子物理研究所,四川 成都,610065

  • 刊期

    2015年3期 ISTIC PKU

  • 关键词

    Au20团簇  PVP  CO  密度泛函理论  吸附  Au20 cluster  PVP  CO  density functional theory(DFT)  adsorption 

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