Browsing by Author "Boucenna, Ali"
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Item Behavior of transition metals in the structuring of nanostructures(Taylor & Francis, 2019) Khalili, Benyoucef; Boucenna, Ali; Hamada, BoudjemaItem Interaction of intermediates with transition metal surfaces in the dehydrogenation of ethanol to ethyl acetate: A theoretical investigation(SAGE Publications, 2019) Boualouache, Adel; Boucenna, Ali; Otmanine, GhaziBy employing a combined approach of the unity bond index–quadratic exponential potential method and density functional theory within the generalized gradient approximation, we have studied the interaction of intermediates in the ethanol dehydrogenation process to ethyl acetate on Cu, Ag, Ni, Pd, Pt, Co, Au and Ir(111) transition metal surfaces. Binding energies and geometries were optimized for the main intermediates of this process. Electronic structures were computed for some intermediates/transition metal systems. We also calculated the activation energies for the elementary steps of the reactions. The results show that amid the studied surfaces, Cu(111) stabilizes ethoxy and acetyl species, preventing their dissociation. Inducing the h2 binding mode of acetaldehyde by alloying Cu with Ni, Co, Pd, Pt or Ir can enhance the catalytic proprieties of the Cu(111) clean surface.Item Isomerization of light naphtha (C5, C6) by catalysts containing molybdenum and tungsten prepared by sol-gel method(European Journals Inc, 2010) Aoudjit, Farid; Boucenna, AliItem Mechanistic details of methane dry reforming on copper-nickel bimetallic surfaces(Elsevier, 2020) Boualouache, Adel; Boucenna, AliUsing spin polarized DFT, we performed mechanistic studies of methane dry reforming on Cu-Ni bimetallic surfaces. We computed the local density of states (LDOS) of intermediates/surfaces to analyse chemical bonding on different Cu-Ni alloys. Our results show that carbon resistance of low Cu amount surfaces is related to a reduced interaction of CH 1π orbital with 3d states. Likewise, the lowering of (1π, 2π* −3d) binding intensity, catalyses CO desorption rather than its retention and/or activation, enhancing CO anti-poisoning.Item Preparation and Characterization of Metals nanostructures supported on zeolitic and clay, application in the transformation of glycerol(2016) Boualouache, Adel; Belamri, Laid; Boucenna, Ali; Khalili, Benyoucef