Browsing by Author "Akça, Aykan"
Now showing items 1-11 of 11
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The activation of B-H bonds in borohydride on Cu(100) and Cu (110) surfaces
Akça, Aykan; Genç, A.E.; Kutlu, B. (Elsevier, 2021)In this study, the dehydrogenation of borohydride (BH4) on Cu(1 0 0) and Cu(1 1 0) surfaces has been studied using Density-Functional Theory (DFT) method. First, the adsorption geometries and energies of BHx species and H ... -
BH4 dissociation on various metal (111) surfaces: A DFT study
Akça, Aykan; Genc, A. E.; Kutlu, B. (Elsevıer Scıence Bv, 2019)In this study, the catalytic effect of various metal surfaces on the sequential decomposition of BH4 molecule has been studied by Density Functional Theory (DFT) for the first time. For this purpose, the sequential ... -
CH4dissociation on the Pd/Cu(111) surface alloy: A DFT study
Akça, Aykan (De Gruyter Open Ltd, 2020)The periodic four-layered model of the pure Cu(111) surface has been considered, and the effect of doping with palladium on CH4 dissociation has been investigated. The most stable adsorption geometries of CH x species (x ... -
A comparative study of CO catalytic oxidation on the single vacancy and di-vacancy graphene supported single-atom iridium catalysts: A DFT analysis
Akça, Aykan; Karaman, Onur; Karaman, Ceren; Atar, Necip; Yola, Mehmet Lütfi (Elsevier B.V., 2021)Engineering of high-performance catalysts is of great importance for reducing the greenhouse gas emission by the electrocatalytic oxidation of CO. Single-atom-catalysts (SACs) have gained substantial attention thanks to ... -
Conversion of methane to methanol on C-doped boron nitride: A DFT study
Akça, Aykan (Elsevier B.V., 2021)Computational modeling of the methane-to-methanol catalytic conversion reaction on the carbon-boron nitride nanosheet (C-BNN) was reported with the density functional theory. The charge density on C-BNN was displayed with ... -
Electrocatalytic decomposition of formic acid catalyzed by M-Embedded graphene (M = Ni and Cu): A DFT Study
Akça, Aykan; Karaman, Onur (Springer, 2022)In this study, the HCOOH decomposition reaction on nickel (Ni)- and copper (Cu)-embedded graphene surfaces was computationally modeled using density functional theory. The charge density of both graphene surfaces was ... -
Hydrazine decomposition on nickel-embedded graphene
Genç, Ali Emre; Küçük, H.; Alp, İrem O.; Akça, Aykan (Elsevier Ltd, 2020)In this article, the catalytic effect of the Ni-embedded graphene has been investigated for hydrazine (N2H4) decomposition reaction through Density Functional Theory (DFT) calculations with Grimme-D2 dispersion correction. ... -
Hydrogen generation from hydrazine on N4 moieties graphene embedded by vanadium metal, DFT calculation
Küçük, H.; Akça, Aykan (Elsevier B.V., 2022)In this article, the catalytic effect of the VN4 on graphene has been studied for the decomposition of hydrazine (N2H4) with Density Functional Theory (DFT) calculations using DFT-D3 in the method of Grimme. The adsorb ... -
Mechanism of methanol decomposition on the Cu-Embedded graphene: A DFT study
Akça, Aykan; Karaman, Onur; Karimi-Maleh, Hassan; Karimi, Fatemeh; Karaman, Ceren; Atar, Necip; Yola, Mehmet Lütfi; Erk, Nevin (Elsevier Ltd, 2023)The methanol decomposition reaction has gained substantial attention due to the wide range of applications that its intermediates offer. In this work, methanol (CH3OH) decomposition on Copper-embedded graphene (CuG) surface ... -
Mechanistic insights into catalytic reduction of N2O by CO over cu-embedded graphene: A density functional theory perspective
Akça, Aykan; Karaman, Onur; Karaman, Ceren (IOP Publishing Ltd, 2021)In this study, the mechanism of N2O reduction by CO over Cu-embedded graphene(CuG) surface was examined through Density Functional Theory(DFT) with Grimme-D2 dispersion correction. Cu-embedded graphene networks can be ... -
Theoretical insights into the NH3 decomposition mechanism on the Cu- and Pt- embedded graphene surfaces: A DFT approach
Akça, Aykan; Küçük, Hilal; Karaman, Ceren; Atar, Necip; Yola, Mehmet Lütfi (IOP Publishing Ltd, 2021)Herein, the catalytic activities of Cu-and Pt-embedded graphene surfaces on the sequential decomposition reaction of NH3 molecule were investigated by density functional theory (DFT). Partial charge changes on the surfaces ...
