Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

Permanent URI for this collectionhttps://hdl.handle.net/11147/7148

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  • Article
    Design of Sulfur Resistant Cobalt Catalysts by Boron Promotion: Atomic Scale Insights
    (Sakarya University, 2024) Kizilkaya, A.C.
    The effect of boron promotion on atomic sulfur formation by hydrogen sulfide dissociation on Co(111), flat surfaces of cobalt nanoparticles, was investigated using Density Functional Theory calculations. The results show that on clean Co(111), hydrogen sulfide dissociation proceeds fast due to low activation barriers, yielding atomic sulfur on the cobalt surfaces. Boron promotion hinders the dissociation of hydrogen sulfide due to increased activation barriers. Furthermore, boron prevents the interaction of sulfur compounds with cobalt surface atoms, as these poisons bind on boron. The findings indicate that boron is an effective promoter that can be used to design sulfur resistant cobalt catalysts. © 2024, Sakarya University. All rights reserved.
  • Article
    Investigation of Interactions of Acetylene Molecules With an Iron Nanowire and Its Effects on Mechanical Tensile Properties
    (Sakarya University, 2021) Aral, G.
    Understanding complex atomistic-scales interactions mechanisms of reactive acetylene (C2H2) molecules with reactive pure iron nanowires (Fe NWs) including its effects on the tensile mechanical properties of NWs is a crucial task in nanotechnology, especially having practical significance in the mechanical reliability, durability and stability. Therefore, we performed molecular dynamics (MD) simulations based on ReaxFF reactive force field interatomic potential model to investigate the interactions of C2H2 molecules with surface of cylindrical pure Fe NW and its fundamental effects on the tensile mechanical deformations properties of NWs at three different strain rates. Our results reveal that the chemical energetic reactions on the free surface of cylindrical Fe NW with C2H2 molecules in the gas phase form FexCyHz shell layer at temperature T=300 K. The presence of FexCyHz shell layer on the free surface of NW has a significant effect on the mechanical tensile deformation mechanism of the NWs. © 2021, Sakarya University. All rights reserved.