Browsing by Author "Yola, Mehmet Lütfi"

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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 ...
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 ...
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 ...