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Adsorption of acetylene on ordered NixAg1-x/Ni (111) and effect of Ag-dopant: A DFT study
Applied Surface Science,Volume 435, 30 March 2018, Page 521-528
Highlights:
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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