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DFT investigation of adsorption of a CO molecule on small \(\rm{W}_{m}\rm{X}_{n} (m+n\leq 6, \rm{X}=\rm{Cu, Mo})\) clusters

  • Yu Zhicheng
  • Zhang Xiurong
  • Gao Kun
  • Ding Xunlei
Regular Article
  • 5 Downloads

Abstract.

A theoretical study with the density functional method was carried out on the adsorption of carbon monoxide on two kinds of tungsten-based small-sized bimetallic clusters: WmCun and WmMon (m + n\(\leq\) 6. The ratio of elongation of the adsorbed C-O bond length, ranging from 1.6% to 6.0% for W-Cu-CO systems and from 2.5% to 8.1% for W-Mo-CO systems was found, which represented a superior activation effect compared with the corresponding bimetallic clusters. The Mulliken electron population analysis of WCu4CO, WMo5CO and their corresponding bare clusters were calculated to understand the electron transfer mechanism in the different systems.

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Copyright information

© Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Yu Zhicheng
    • 1
  • Zhang Xiurong
    • 1
  • Gao Kun
    • 2
  • Ding Xunlei
    • 3
  1. 1.School of Mathematics and PhysicsJiangsu University of Science and TechnologyZhenjiangChina
  2. 2.School of Material Science and EngineeringJiangsu University of Science and TechnologyZhenjiangChina
  3. 3.Department of Mathematics and PhysicsNorth China Electric Power University, ChangpingBeijingChina

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