Browsing by Author "Fellah, Mehmet Ferdi"

Acetaldehyde adsorption and detection: A density functional theory study on Al-doped graphene

Serinçay, Nazmiye; Fellah, Mehmet Ferdi (Pergamon-Elsevier Science Ltd, 2020)

In this study, the Al-doped graphene structure was investigated as a sensor for the detection of acetaldehyde molecules at room temperature using density functional theory (DFT). The hybrid B3LYP method with 6-31G (d, p) ...

Adsorption of hydrogen sulfide as initial step of H2S removal: A DFT study on metal exchanged ZSM-12 clusters

Fellah, Mehmet Ferdi (Elsevier, 2016)

The molecular adsorption of hydrogen sulfide has been theoretically studied via DFT on additional framework with cations of metals (Fe, Co, Ni, Cu and Zn) in 14T-channel ZSM-12 zeolite cluster model. The method employed ...

Adsorption of SO2 on Wool Fiber: An Experimental and DFT Study

Gazioğlu Rüzgar, Duygu; Altun Kurtoglu, Sule; Fellah, Mehmet Ferdi (Taylor & Francis Inc, 2020)

In this study, the washed-combed wool fiber and the washed-combed-dyed wool fiber were used to investigate pollutant gas sorption capacity of wool fibers. Sulfur dioxide (SO2) was selected as the pollutant gas since it is ...

Bimetallic platinum-rhodium nanocomposites for dimethylamine borane dehydrogenation: an experimental and density functional theory study

Alptekin, Oznur; Sen, Betul; Acidereli, Hilal; Ercetin, Umran; Fellah, Mehmet Ferdi; Sen, Fatih (Royal Soc Chemistry, 2020)

In this study, bimetallic platinum-rhodium nanocomposites supported on graphene oxide (PtRh@GO) were synthesized and used as a catalyst in the dimethylamine borane (DMAB) dehydrogenation. The synthesized PtRh@GO catalyst ...

Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Kaykılarlı, Cantekin; Uzunsoy, Deniz; Şam Parmak, Ebru Devrim; Fellah, Mehmet Ferdi; Çakır, Özgen Çolak (IOP Publishing, 2020)

Boron (B) and Nitrogen (N) doped few layer graphene (BNG) is directly synthesized via electric arc discharge (EAD) method. NH3 and BCl3 gas mixtures are used in the synthesis atmosphere. Raman spectroscopy is used to ...

Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO

Demir, Selin; Fellah, Mehmet Ferdi (Elsevier, 2020)

In present work, the Density-Functional-Theory computations were applied for the platinum, nickel and palladium doped (6,0) single-walled carbon nanotubes (SWCNTs) to investigate the utility for NO gas sensing at the ...

Composites of Platinum-Iridium Alloy Nanoparticles and Graphene Oxide for the Dimethyl Amine Borane (DMAB) dehydrogenation at ambient conditions: An Experimental and Density Functional Theory Study

Sen, Betul; Aygun, Aysenur; Savk, Aysun; Calimli, Mehmet Harbi; Fellah, Mehmet Ferdi; Sen, Fatih (Nature Publishing Group, 2019)

In this paper, we present the synthesis, characterization, catalytic and computational studies of Composites of Platinum-Iridium Alloy Nanoparticles and Graphene Oxide (PtIr@GO) for dimethylamine borane (DMAB) dehydrogenation. ...

Density functional theory investigation of acetylene dehydrogenation on metal exchanged ZSM-5 clusters for initial step of carbon nanotube production

Tezsevin, Ilker; Fellah, Mehmet Ferdi; Onal, Isik (Elsevier Science Bv, 2013)

Adsorption and dehydrogenation of acetylene have been theoretically studied on [M(SiH3)(4)AlO4] and [(M-(mu-O)-M)Si6Al2O9H14] (where M = Co, Fe, Ni, and V) clusters representing ZSM-5 zeolite. Adsorption and dehydrogenation ...

A Density Functional Theory study for adsorption and sensing of 5-Fluo-rouracil on Ni-doped boron nitride nanotube

Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi (Elsevier, 2021)

In this research, the use of Ni-doped (8,0) boron nitride nanotube (Ni-BNNT) as both a sensor and an adsorbent for 5-Fluorouracil (5-FU) molecule was investigated by Density Functional Theory (DFT) method. The B3LYP method ...

A density functional theory study of [(4-aminophenyl)imino]methyl-6-methoxy 4-nitrophenol complexes with Co,Ni,Cu and Zn metals

Fellah, Mehmet Ferdi; Bakirdere, E.G.; Canpolat, E.; Kaya, M. (Scientific Publishers, 2014)

The optimization and IR spectra of the [(4-aminophenyl)imino]methyl-6~methoxy-4-nitrophenol and its complexes with Co, NI, Cu and Zn metals were determined by means of density functional theory (DFT) calculations using ...

A density functional theory study of [(4-aminophenyl)imino]methyl-6-methoxy-4-nitrophenol complexes with Co, Ni, Cu and Zn metals

Fellah, Mehmet Ferdi; Bakirdere, Emine Gulhan; Canpolat, Erdal; Kaya, Mehmet (Scientific Publ-India, 2014)

The optimization and IR spectra of the [(4-aminophenyl)imino]methyl-6-methoxy-4-nitrophenol and its complexes with Co, Ni, Cu and Zn metals were determined by means of density functional theory (DFT) calculations using ...

A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters

Fellah, Mehmet Ferdi (Springer, 2017)

Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO ...

A Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite cluster

Yüksel, Numan; Köse, Ahmet; Fellah, Mehmet Ferdi (Pergamon-Elsevier Science Ltd, 2020)

In this study, hydrogen molecule adsorption was investigated on additional framework of Mg atom in OFF type zeolite by way of DFT (Density Functional Theory). The adsorption enthalpy and adsorption energy, chemical potential, ...

A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method

Tezsevin, Ilker; Onay, Deniz; Fellah, Mehmet Ferdi; Onal, Isik (Springer, 2015)

In this theoretical work sequential adsorption of H-2 and O-2 on a Ag (7) (+) cluster surface is first studied and Ag (7) (+) H2O2 cluster co-complex thereby obtained is used for the NO reduction process. This cationic ...

A Density Functional Theory Study on Graphene Triple Doped with Ga, Ge, P, Si, and Al

Serinçay, Nazmiye; Fellah, Mehmet Ferdi (MAIK NAUKA, 2022)

The basic properties of graphene surfaces doped with Ga, Ge, P, Si, and Al were investigated using DFT (density functional theory). The structural, electrical, chemical and optical properties obtained by doping three ...

Design, synthesis, characterization, and antimicrobial activity of the new 2-{(E)-[(4-aminophenyl)imino]methyl}-4,6-dichlorophenol and its complexes with Co(II), Ni(II), Cu(II) and Zn(II): An experimental and DFT study

Bakirdere, Emine Gulhan; Fellah, Mehmet Ferdi; Canpolat, Erdal; Kaya, Mehmet; Gur, Seher (Serbian Chemical Soc, 2016)

In this study, the complexes of Co(II), Ni(II), Cu(II) and Zn(II) with 2-{(E)-[(4-aminophenyl)imino]methyl}-4,6-dichlorophenol were prepared and characterized by physical, spectral and analytical data. The metal:ligand ...