Işık Önal

Department of Chemical Engineering
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Role of chromium in Cr–Fe oxide catalysts for high temperature water-gas shift reaction – A DFT study
Yalcin, Ozgen; Wachs, Israel E.; Önal, Işık (2021-05-13)
© 2021 Hydrogen Energy Publications LLCCarcinogenic hexavalent Cr in the current iron oxide-based catalysts of high temperature water-gas shift (HT-WGS) reaction is great environmental concern. Interpreting the role of the...
A novel experimental and density functional theory study on palladium and nitrogen doped few layer graphene surface towards glucose adsorption and electrooxidation
Caglar, Aykut; Duzenli, Derya; Önal, Işık; Tezsevin, Ilker; Sahin, Ozlem; Demir Kıvrak, Hilal (Elsevier BV, 2021-03-01)
At present, few layer graphene (G) and nitrogen doped few layer graphene (N doped-G) are firstly coated on Cu foil via chemical vapor deposition (CVD) method and G and N doped-G coated Cu foil is transferred to the indium ...
DFT Study on the Hydrogenation of CO2 to Methanol on Ho-Doped Cu(211) Surface
Tezsevin, Ilker; Senkan, Selim; Önal, Işık; Duzenli, Derya (2020-10-01)
The catalytic conversion of carbon dioxide (CO2) into methanol, a valuable chemical product, has been investigated theoretically on a novel holmium (Ho)-doped Cu(211) surface by density functional theory (DFT) calculations...
Role of Local Structure on Catalytic Reactivity: Comparison of Methanol Oxidation by Aqueous Bioinorganic Enzyme Mimic (Vanadium Haloperoxidase) and Vanadia-Based Heterogeneous Catalyst (Supported VO4/SiO2)
Yalcin, Ozgen; Erwin, Julie E. Molinari; Gerceker, Duygu; Önal, Işık; Wachs, Israel E. (2020-01-17)
Although enzymes perform redox reactions at milder reaction conditions than heterogeneous solid catalysts, the origin of this reactivity difference still needs to be resolved. In the present study, the mechanisms and kinet...
A comparative experimental and density functional study of glucose adsorption and electrooxidation on the Au-graphene and Pt-graphene electrodes
Caglar, Aykut; Duzenli, Derya; Önal, Işık; Tersevin, Ilker; Sahin, Ozlem; Demir Kıvrak, Hilal (2020-01-01)
At present, the graphene is covered on Cu foil with the 5 sccm hexane (C6H14) flow rate, 50 sccm hydrogen (H-2) flow rate, and 20 min deposition time parameters by the CVD method. The graphene on the Cu foil is then covere...
DFT+U Study on the Adsorption of NO on Pd and Rh Substituted CeO2 (110) Surfaces
Kaya, Yasemin; Önal, Işık (2019-02-25)
A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface
Tezsevin, I.; van Santen, R. A.; Önal, Işık (2018-11-07)
Propylene oxide (PO) is one of the 50 most produced chemicals according to the production volume. Environmental and economic drawbacks of conventional PO production processes necessitate new production methods. Among the n...
Density functional theory study of interactions between carbon dioxide and functionalized polyhedral oligomeric silsesquioxanes
Tezsevin, Ilker; Demirtas, Cansu; Önal, Işık; Dilek Hacıhabiboğlu, Çerağ (2017-08-15)
Polyhedral Oligomeric Silsesquioxanes (POSS) are cage-structured inorganic-organic hybrid materials which can be used in various industrial applications. It is recently discovered that POSS structures with certain function...
A density functional theory study of propylene epoxidation on RuO2(110) surface
Atmaca, Deniz Onay; Duzenli, Derya; Ozbek, M. Olus; Önal, Işık (2016-11-01)
Propylene epoxidation is investigated on RuO2(110) and oxygen added RuO2-O-ot(110) surfaces by periodic DFT computational method. The desired product propylene oxide (PO) as well as the undesired products acetone (AC) or p...
Theoretical and experimental investigation of water gas shift (WGS) reaction over iron oxide catalysts
Yalcin, Ozgen; Önal, Işık; Wachs, Israel (2016-08-20)
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