HESAPLAMALI KATALİZ ARAŞTIRMA GRUBU
Katalitik tepkime mekanizmalarının ve katalizörlerin Kuantum Kimyasal Metotlarla belirlenmesi ve mevcut olanlarının geliştirilmesi konularında teorik hesaplar yapılan araştırma grubumuzda Gaussian 2009 kuantum kimyasal yazılımı kullanılmaktadır.
Hesaplar TUBİTAK ULAKBİM’de bulunan “küme” bilgisayar sistemi ve aşağıda listelenen grubumuz bünyesinde bulunan bilgisayarlar kullanılarak yapılmaktadır.
* 1 adet 16 çekirdekli (2x8 çekirdekli CPU) ve 96 GB RAM bulunan raf tipi sunucu bilgisayar
* 1 adet 12 çekirdekli (2x6 çekirdekli CPU) ve 16 GB RAM bulunan raf tipi sunucu bilgisayar
* 1 adet 8 çekirdekli (2x4 çekirdekli CPU) ve 8 GB RAM bulunan raf tipi sunucu bilgisayar
* 1 adet 8 çekirdekli 8 GB RAM bulunan bilgisayar
Grup Lideri: Prof. Dr. M. Ferdi FELLAH
Grup Üyeleri:
- Numan YÜKSEL (Doktora Öğrencisi)
- Ahmet KÖSE (Doktora Öğrencisi)
- Selin DOLMASEVEN (Yüksek Lisans Öğrencisi)
- Buğracan BALKANLI (Yüksek Lisans Öğrencisi)
- Şeyma KORUCU (Yüksek Lisans Öğrencisi)
- Selin DEMİR (Yüksek Lisans Öğrencisi) (Mezun)
- Nazmiye SERİNÇAY (Yüksek Lisans Öğrencisi) (Mezun)
Yayınlar
Demir, S., Fellah, M.F., A DFT study on Pt doped (4,0) SWCNT: CO adsorption and sensing, Applied Surface Science, 2020, 504,144141.
M. F. Fellah, “Pt doped (8,0) single wall carbon nanotube as hydrogen sensor: A Density Functional Theory study”, International Journal of Hydrogen Energy, International Journal of Hydrogen Energy, 2019, 44(49), pp. 27010-27021.
Sen, B., Aygun, A., Şavk, A., (...), Fellah, M.F., Sen, F., “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”, Scientific Reports, 2019, 9(1),15543
Sen, B. Aygün, A., Fellah, MF., Calimli, MH. Sen, F., "Highly monodispersed palladium-ruthenium alloy nanoparticles assembled on poly(N-vinyl-pyrrolidone) for dehydrocoupling of dimethylamine–borane: An experimental and density functional theory study", Journal of Colloid and Interface Science (SCI), 2019, 546, 83.
Fellah, M.F. "A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters", Journal of Molecular Modeling (SCI-E), 2017, 23, 184.
Fellah, M.F. "Direct Decarbonylation of Furfural to Furan: A Density Functional Theory Study on Pt-Graphene", Applied Surface Science (SCI), 2017, 405, 395-404.
Fellah, M.F. "A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite", Applied Surface Science (SCI), 2017, 394, 9-15.
Sahal, H., Fellah, M.F., Gur,S., Turkoglu, S., Canpolat, E. "Studies of novel sulfapyridine derivatives containing schiff bases and Co(II), Ni(II) and Zn(II) complexes: Synthesis, experimental and theoretical (DFT) approach for characterization and biological efficacy", Journal of the Chemical Society of Pakistan, 2017, 39(4), pp. 650-660.
Fellah, M.F. "Adsorption of Hydrogen Sulfide as Initial Step of H2S Removal: A DFT Study on Metal Exchanged ZSM-12 Clusters", Fuel Processing Technology (SCI), 2016, 144, 191-196.
Bakirdere, E.G., Fellah M.F., Canpolat, E., Kaya, M., Gür, S. "Design, Synthesis, Characterization and Antibacterial and Antifungal Activity of a 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", Journal of the Serbian Chemical Society (SCI-E), 2016,81, 509-520.
Ozekmekci, M., Salkic, G., Fellah M.F., "Use of zeolites for the removal of H2S: A mini-review", Fuel Processing Technology (SCI), 2015, 139, 49-60.
Tezsevin, I., Onay, D., Fellah M.F., Onal I., "A Density Functional Theory Study of NO Reduction by C3H8 Aided Selective Catalytic Reduction Method", Catalysis Letters (SCI), 2015, 145, 964-970.
Bakirdere, E.G., Fellah M.F., Canpolat, E., Kaya, M., "Synthesis and Characterization of a New 2-{(E)-[(4-aminophenyl)imino]methyl}-6-bromo-4-chlorophenol and its Complexes with Co (II), Ni (II), Cu (II) and Zn (II) : An Experimental and DFT Study", Synthesis and Reactivity in Inorganic Metal-Organic and Nano-Metal Chemistry (SCI-E), 2015, 45, 1337-1346
Fellah M.F., "Hydrogen Adsorption on M-ZSM-12 Zeolite Clusters (M = K, Na and Li): A Density Functional Theory Study", Journal of Porous Materials(SCI), 2014, 21, 883-888.
Fellah M.F., Bakirdere, E.G., Canpolat, E., Kaya, M., "A Density Functional Theory Study of [(4-Aminophenyl)Imino]Methyl-6-Methoxy-4-Nitrophenol Complexes with Co, Ni, Cu and Zn Metals", Journal of Indian Chemical Society (SCI-E), 2014, 91, 1321-1326.
Fellah M.F., Önal I., "A DFT Study on [VO]1+-ZSM-5 Cluster: Direct Methanol Oxidation to Formaldehyde by N2O", Physical Chemistry Chemical Physics (SCI), 2013, 15, 13969-13977.
Tezsevin, I., Fellah M.F., Onal I., " Density Functional Theory Investigation of Acetylene Dehydrogenation on M-ZSM-5 and M-(?-O)-M-ZSM-5 (M= Co, Fe, Ni, V) Clusters: Initial Step of Carbon Nanotube Production", Microporous and Mesoporous Materials (SCI), 2013, 180, 102-108.
Yilmazer, N.D., Fellah M.F., Onal I., " DFT Study of Ethylene Hydrogenation Reaction Mechanisms on Ni13 Nanocluster", Topics in Catalysis (SCI-E), 2013, 56, 789-793.
Fellah M.F., Önal I., "A DFT Study of Direct Methanol Oxidation to Formaldehyde by N2O on [Fe]2+-ZSM-5 Zeolite Cluster", Journal of Physical Chemistry C (SCI), 2012, 116, 13616–13622.
Fellah M.F., Onal I., “Epoxidation of Propylene on a [Ag14O9] Cluster Representing Ag2O (001) Surface: A Density Functional Theory Study", Catalysis Letters (SCI), 2012, 142 (1), 22-31.
Yilmazer, N.D., Fellah M.F., Onal I., “Ni55 Nanocluster: A Density Functional Theory Study of Binding Energy of Nickel and Ethylene Adsorption”, Turkish Journal of Chemistry (SCI-E), 2012, 36 (1), 55-67.
Fellah M.F., “Direct Oxidation of Methanol to Formaldehyde by N2O on [Fe]1+ and [FeO]1+ Sites in Fe-ZSM-5 Zeolite: A Density Functional Theory Study”, Journal of Catalysis (SCI), 2011, 282, 191-200.
Fellah M.F., Onal I., "C-H Bond Activation of Methane on M- and OM-ZSM-5 (M= Ag, Au, Cu, Rh and Ru) Clusters: A Density Functional Theory Study", Catalysis Today (SCI), 2011, 171, 52-29.
Fellah M.F., Onal I., van Santen R.A., “Partial Oxidation of Ethylene on Silver Oxide (Ag2O) Cluster: A DFT Study”, Catalysis Letters (SCI), 2011, 141, 762-771.
Fellah M.F., Pidko E.A., van Santen R.A., Onal I., “A Density Functional Theory Study on an [Fe(?-O)Fe]2+-ZSM-5 Cluster: Direct Oxidation of Benzene to Phenol by N2O” , Journal of Physical Chemistry C (SCI), 2011, 115, 9668–9680.
Fellah M.F. “CO and NO Adsorption on Different Iron Sites of Fe-ZSM-5 Cluster: A Density Functional Theory Study”, Journal of Physical Chemistry C (SCI), 2011, 115, 1940-1951.
Kurnaz E., Fellah M.F., Onal I., “A Density Functional Theory Study of C-H Bond Activation of Methane on a Bridge Site of MOM- ZSM-5 Clusters (M=Au, Ag, Fe and Cu)”, Microporous and Mesoporous Materials (SCI), 2011, 138, 68-74.
Erdogan R., Fellah M.F., Onal I., "An ONIOM and DFT Study of Water Adsorption on Rutile TiO2 (110) Cluster", International Journal of Quantum Chemistry (SCI), 2011, 111, 174-181.
Fellah M.F., Onal I., van Santen R.A., “A DFT Study of Direct Oxidation of Benzene to Phenol by N2O on a [FeO]1+-ZSM-5 Cluster”, Journal of Physical Chemistry C (SCI), 2010, 114, 12580–12589.
Yilmazer, N.D., Fellah M.F., Onal I., " A Density Functional Theory Study of Ethylene Adsorption on Ni10(111), Ni13(100) and Ni10(110) Surface Cluster Models and Ni13 Nanocluster", Applied Surface Science (SCI), 2010, 256, 5088-5093.
Fellah M.F., Onal I., “Direct Methane Oxidation to Methanol by N2O on Fe- and Co-ZSM-5 Clusters with and without Water: A Density Functional Theory Study”, Journal of Physical Chemistry C (SCI), 2010, 114, 3042-3051.
Kizilkaya, A.C., Fellah, M.F., Onal, I., “Direct Gas-Phase Epoxidation of Propylene to Propylene Oxide through Radical Reactions: A DFT Study”, Chemical Physics Letters (SCI), 2010, 487, 183-189.
Fellah M.F., Onal I., "A Density Functional Study of 1, 1, 5-Tris (4-dimethylaminophenyl)-3-methyl-divinylene”, International Journal of Quantum Chemistry (SCI), 2010, 110, 1041-1047.
Fellah M.F., van Santen R.A., Onal I., "Oxidation of Benzene to Phenol by N2O on Fe2+-ZSM-5 Cluster: A Density Functional Theory Study", Journal of Physical Chemistry C (SCI), 2009, 113, 15307–15313.
Fellah M.F., Onal I., "Benzene Oxidation to Phenol by N2O on Fe- and Co-ZSM-5: A Density Functional Study", Turkish Journal of Chemistry (SCI-E), 2009, 33, 333-345.
Fellah M.F., Onal I., "N2O Decomposition on Fe- and Co-ZSM-5: A Density Functional Study”, Catalysis Today (SCI), 2008, 137(2-4), 410-417.
Fellah M.F., Onal I., "Activation of Light Alkanes on Pure and Fe and Al Doped Silica Clusters: A Density Functional and ONIOM Study", Turkish Journal of Chemistry (SCI-E), 31(5), 2007, 415-426.
Fellah M.F., Onal I., “C-H bond activation of methane by pure and Fe and Al doped silica: A density functional study”, International Journal of Pure and Applied Chemistry, 2(1), 2007, 127-133.
Bildiriler
Fellah M.F., Onal I., "Direct methanol oxidation to formaldehyde by N2O on [VO]1+-ZSM-5 cluster : A DFT study", 17th Annual Green Chemistry & Engineering Conference, June 18-20, 2013, Maryland, USA
Yilmazer, N.D., Fellah M.F., Onal I., " DFT Study of Ethylene Hydrogenation Reaction Mechanisms on Ni13 Nanocluster", The 15th Nordic Symposium on Catalysis, JUNE 10-12, 2012, Mariehamn, ÅLAND.
Yılmazer, N.D., Fellah M.F., Önal I., “A DFT Study of Ethylene Hydrogenation Reaction Mechanisms on Ni13 Nanocluster”, 2nd Nano Today Coneference, December 11-15, 2011, Marriott Resort Waikoloa, Hawaii, USA.
Tezsevin, Ý., Fellah M.F., Yürüm, Y. Önal I., “A Density Functional Theory Study of Carbon Activation of Acetylene on (M-µO-M)-ZSM-5 Clusters (where M= Fe, Ni, Co and V) as Initial Step of Carbon Nanotube Production”, 2nd Nano Today Coneference, December 11-15, 2011, Marriott Resort Waikoloa, Hawaii, USA.
Tezsevin, Ý., Onay D., Fellah M.F., Önal I., “A DFT Study of NOx Reduction by C3H8 Aided Selective Catalytic Reduction Method: Investigation of Reduction Pathways from NO to N2 on Ag7 Nanocluster”, 2nd Nano Today Coneference, December 11-15, 2011, Marriott Resort Waikoloa, Hawaii, USA.
Onay D., Fellah M.F., Onal I., “A Density Functional Theory Study of Hydrogen Peroxide Formation from H2 and O2 on Ag7 Nanocluster”, 6th EFCATS Summer School, Catalysis & Surface Science for Renewables & Energy, September 13-19, 2010, Ýzmir, TURKEY
Yilmazer, N.D., Fellah M.F., Onal I., “Ni55 Nanocluster: A Density Functional Theory Study of Binding Energy of Nickel and Ethylene Adsorption”, 6th EFCATS Summer School, Catalysis & Surface Science for Renewables & Energy, September 13-19, 2010, Ýzmir, TURKEY
Kurnaz E., Fellah M.F., Onal I., “A Density Functional Theory Study of C-H Bond Activation of Methane on a Bridge Site of MOM- ZSM-5 Clusters (M=Au, Ag, Fe and Cu)”, 6th EFCATS Summer School, Catalysis & Surface Science for Renewables & Energy, September 13-19, 2010, Ýzmir, TURKEY
Fellah M.F., Onal I., “Methane Activation on M- and OM-ZSM-5 (M= Ag, Au, Cu, Rh and Ru) Clusters: A Density Functional Theory Study”, 9th Novel Gas Conversion Symposium, May 30th - June 3rd, 2010, Lyon, FRANCE (oral presentation).
Ozbek M.O., Kizilkaya A.C., Fellah M.F., Onal I., "A DFT study on Cu doped Ag surfaces for propylene epoxidation", 21st North American Catalysis Society (NACS) Meeting, June 7-12, 2009 in San Francisco, California, USA.
Fellah M.F., Onal I., “Propylene epoxidation on silver: A density functional study", International Congress on Catalysis (14thICC), July 13-18, 2008, COEX, Seoul, KOREA.
Fellah M.F., Onal I., “Benzene Oxidation to Phenol by N2O on Fe- and Co-ZSM-5: A Density Functional Study”, Second National Catalysis Conference (NCC–2), June 18-22, 2008, Palandöken, Erzurum, TURKEY.
Fellah M.F., Onal I., “Methane Oxidation to Methanol by N2O on Fe- and Co-ZSM-5: A Density Functional Study”, Second National Catalysis Conference (NCC–2), June 18-22, 2008, Palandöken, Erzurum, TURKEY.
Fellah M.F., Onal I., “Light Alkene Epoxidation: A Density Functional Study”, Second National Catalysis Conference (NCC–2), June 18-22, 2008, Palandöken, Erzurum, TURKEY (oral presentation).
Fellah M.F., Ugurlu C., Senkan S., Onal I., “Density Functional Theory Study of N2O Decomposition on Clusters Representing Fe- and Co-ZSM-5”, AWPA 2007 International Symposium On Air And Water Pollution Abatement, June 21-23, 2007, Zakopane, POLAND (oral presentation).
Fellah M.F., Turkmenoglu E., Onal I., “Propylene Epoxidation on Ag (111) surface: A Density Functional and ONIOM Study”, First National Catalysis Conference (NCC–1), January 17-20, 2007, Middle East Technical University Northern Cyprus Campus, Guzelyurt, Northern CYPRUS.
Fellah M.F., Turkmenoglu E., Onal I., “Application of Quantum Chemical Methods in Heterogeneous Catalysis Involving Transition Metals”, First National Catalysis Conference (NCC–1), January 17-20, 2007 , Middle East Technical University Northern Cyprus Campus, Guzelyurt, Northern CYPRUS (Invited lecture).
Fellah M.F., Onal I., "Catalyst Screening of C-H Bond Activation of Methane: A Density Functional Study", ECOSS 24, European Conference on Surface Science, September 4-8, 2006, Paris, FRANCE.
Fellah M.F., Senkan S., Onal I., "Activation of C-H Bond of Ethane by Pure and Fe and Al Doped Silica: A Density Functional Study", Operando - II, Second International Congress on Operando Spectroscopy, 2006, Toledo, SPAIN.
Fellah M.F., Senkan S., Onal I., “Effect of Fe Doping on the Catalytic Activity of Silica in the Partial Oxidation of Methane to Formaldehyde – A Quantum Chemical Study.” , 19th North American Catalysis Society (NACS) Meeting, May 22-27, 2005, USA.