فهرست مقالات Catalytic Material

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  1 - AB INITIO MATERIAL MODELING STUDY ON LiO ADSORBED BY PALLADIUM-COBALT (PdCo) NANOPARTICLES
  mikail aslan
  10.22034/jna.2019.1871710.1145
  PdCo nanoalloy particles have been commonly used as catalytic material in some important chemical reactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms of understanding the role of catalysis, these smallest bimetallic nanoparticles p چکیده کامل

  PdCo nanoalloy particles have been commonly used as catalytic material in some important chemical reactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms of understanding the role of catalysis, these smallest bimetallic nanoparticles provide the simplest prototypes of Pd-Co bimetallic catalysts for different compositions. In this study, the effect of LixO (x=1,2) on PdCo nanoalloys has been investigated comprehensively employing the density functional theory (DFT) to identify the mechanism of structural, electronic, and energetic properties of the studied species. Binding energies are calculated for stability analysis which is very important for nanoparticles. Results show that lithium oxides are generally adsorbed by cobalt sites on the Pd-Co substrate. This is important for determining active sites of the catalytic material. Furthermore, the structures have low symmetric properties. Hence, this study might provide an initial structural evaluation step for future studies related to the possible new catalytic material of Li-air batteries. پرونده مقاله
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  2 - Ab initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles
  Mikail Aslan
  10.22034/jna.2019.669850
  PdCo subnanoalloys have been commonly used as a catalytic material in some important chemicalreactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms ofunderstanding the role of catalysis, these smallest bimetallic nanoparticles provide چکیده کامل

  PdCo subnanoalloys have been commonly used as a catalytic material in some important chemicalreactions, involving in fisher-tropsch reactions, and oxygen reduction reactions. In terms ofunderstanding the role of catalysis, these smallest bimetallic nanoparticles provide the simplestprototypes of Pd-Co bimetallic catalysts for different compositions. In this study, the effect ofLixO (x=1,2) on PdCo nanoalloys has been investigated comprehensively employing the densityfunctional theory (DFT) to identify the mechanism of structural, electronic, and energeticproperties of the studied species. Binding energies are calculated for stability analysis, whichis very important for nanoparticles. Results show that lithium oxides are generally adsorbed bycobalt sites on the Pd-Co substrate. This is important for determining active sites of the catalyticmaterial. Furthermore, the structures have low symmetric properties. Hence, this study mightprovide an initial structural evaluation step for future studies related to the possible new catalyticmaterial of Li-air batteries. پرونده مقاله