ChuWei1965分享 1991 PhD degree in France; Prof. in Sichuan Univ.


Share the article published in Applied Surface Science

已有 2421 次阅读 2017-12-26 10:01 |系统分类:科研笔记

Adsorption of acetylene on ordered NixAg1-x/Ni (111) and effect of Ag-dopant: A DFT study

Applied Surface ScienceVolume 435, 30 March 2018, Page 521-528


   The interaction between the surfaces and acetylene molecules reduced as the concentration of Ag increases.

  Charge transfer betweenthe acetylene molecules and adsorbents decreases as the Ag content increases on the surface.

   Adsorption initial siteplays an important role in the energetically favorable optimized system.

  Acetylene moleculesprefer to adsorb on the top site of Ni rather than Ag atoms.

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