M. Oluş Özbek Research Group

Scholarship Announcement
8th Anatolian School of Catalysis
ChemPhysChem Cover Page, Volume 23, Issue 20, October 19, 2022
ChemComm Cover Page, 06/2025

Our primary research interest is the computational investigation of the heterogeneous catalytic reactions. We employ periodic density functional theory (DFT) and molecular dynamics (MD) models to understand the catalytic systems in atomic and molecular level. Through our models we explain the catalytic phenomena for a particular system and identify the parameters that would improve the system towards green and sustainable applications.

Alongside with our purely theoretical research, we collaborate with experimentally working material scientists, chemists and chemical engineers to bring an atomic or molecular level understanding for psychical systems.

Our interests also cover computational drug design and drug delivery systems in collaboration with our chemist and pharmacologist partners. This part of our research mainly includes developing micro or macro level transport models for the drug carrier and delivery systems, along with molecular level investigation of drug candidates and drug-protein interactions.

Current Projects

  • DFT Investigation Of The CO/CO2 Selectivity During Syngas To Methanol Conversion On The Copper Based Catalyt, 2024-2027, TUBİTAK 1001 Project (124M111), Owner: Assoc. Prof. Dr. M. Oluş Özbek (GTU)
  • Synthesis, characterization and in-silico and in-vitro investigation of anticancer activities of novel drug candidates that potentiality inhibit aromatase. , 2022-2025, TUBİTAK 1001 Project (221Z216), Owner: Assist. Prof. Dr. Sevgi Sarıgül Özbek (Acıbadem U.), Researcher: Assoc. Prof. Dr. M. Oluş Özbek (GTU)
  • Theoretical investigation of renewable methanol synthesis from CO on Ni-doped Cu(110), 2024, Şule Üresin TUBİTAK-2209A Project (1919B012336092), Advisor: Assoc. Prof. Dr. M. Oluş Özbek (GTU)
  • Catalytic methanol decomposition on clean and metal doped metal-nitrate structures, 2024, (unfunded), Advisor: Assoc. Prof. Dr. M. Oluş Özbek (GTU), Researchers: Fatıma Büşra Arslan, Dicle Sevilmiş, Gökberk Çelikel.
  • Developing mathematical models for controlled drug release processes, 2024, (unfunded), Advisors: Assoc. Prof. Dr. M. Oluş Özbek (GTU) and Assoc. Prof. Dr. Melike G. Demirbolat (Acıbadem U.) Researchers: Aras Çaka

Completed Projects

  • Synthesis, Structure Elucidation and Molecular Docking Studies of Novel Thiosemicarbazide Derivatives , 2023, Nazar Dokumacı TUBİTAK-2209A Project, Advisor: Assist. Prof. Dr. G. Pelin Coşkun (Acıbadem U.), Researcher: Assist. Prof. Dr. M. Oluş Özbek (GTU)
  • Theoretical investigation of renewable methanol synthesis from CO on Cu(110), 2023, İpek Yenda Çınar TUBİTAK-2209A Project (1919B012221370), Advisor: Assist. Prof. Dr. M. Oluş Özbek (GTU)
  • Theoretical investigation of renewable methanol synthesis from CO on Cu(211), 2023, Dilan Sarıtaş TUBİTAK-2209A Project (1919B012221371), Advisor: Assist. Prof. Dr. M. Oluş Özbek (GTU)
  • Theoretical investigation of renewable methanol synthesis from CO on Cu(100), 2023, Beyza Yertürk TUBİTAK-2209A Project (1919B012221725), Advisor: Assist. Prof. Dr. M. Oluş Özbek (GTU)
  • Theoretical investigation of renewable methanol synthesis from CO2 on Cu(100), 2023, Ayşenur Uzuner TUBİTAK-2209A Project (1919B012222118), Advisor: Assist. Prof. Dr. M. Oluş Özbek (GTU)
  • Theoretical investigation of renewable methanol synthesis from CO on Cu(111), 2023, Aleyna Yazel Kurtluk TUBİTAK-2209A Project (1919B012221455), Advisor: Assist. Prof. Dr. M. Oluş Özbek (GTU)
  • Theoretical investigation of direct methane to methanol synthesis on Fe-Mordenite structures , 2023, TUBİTAK-1002 (222M433), Owner: Assist. Prof. Dr. M. Oluş Özbek (GTU), Advisor: Assoc. Prof. Dr. Bahar İpek Torun (METU)
  • CO2 hydrogenation under atmospheric pressures using Ho doped catalysts, 2019-2022, TUBİTAK 1001 Project (119M437), Owner: Assoc. Prof. Dr. Bahar İpek Torun (METU), Researcher: Assist. Prof. Dr. M. Oluş Özbek (GTU)
  • A DFT study of chlorine based copper corrosion and its inhibition, 2022, Ezgi Uslu M.Sc. thesis, Advisors: Assist. Prof. Dr. M. Oluş Özbek (GTU), Prof. Dr. Tuğba Davra-Candan (Yeditepe U.)
  • A wet-Stock management and leak detection system for fuel tanks, 2017, Ayşenur Dalman M.Sc. thesis, Advisor: Assist. Prof. Dr. M. Oluş Özbek (Yeditepe U.)
  • Photocatalytic oxidation of formaldehyde on Rh doped anatese TiO2 (101) surfaces (001). , 2019, İrem Alpaslan TUBİTAK-2209A Project (1919B011904378), Advisor: Assist. Prof. Dr. M. Oluş Özbek (Yeditepe U.)
  • Development of nano-photocatalytic materials for indoor air purification and odour elimination , 2019, part of a Marie-Curie Project (H2020-MSCA-IF-2016) Owner: Burcu Güvenatam (Arçelik).
  • Theoretical investigation of Fischer-Tropsch reaction on X-Fe2C5 (Hagg) carbide , 2012-2014, Owner: Prof. Dr. Hans Niemantsverdriet (SynGasChem B.V., TU/e).
  • Theoretical investigation of propylene epoxidation, 2008-2011, Advisor: Prof. Dr. Işık Önal (METU).
  • Theoretical investigation of ethylene epoxidation, 2006-2011, M. Oluş Özbek Ph.D. thesis, Advisors: Prof. Dr. Işık Önal (METU) and Prof. Dr. Rutger A. van Santen (TU/e).
  • Modeling and control of PET degradation during extrusion process, 2003-2006, M. Oluş Özbek M.Sc. thesis, Advisors: Prof. Dr. Canan Özgen (METU) and Prof. Dr. Göknur Bayram (METU).

M. Oluş Özbek (Assoc. Prof.)

M. Oluş Özbek received his B.Sc. and M.Sc. degrees from Middle East Technical University Chemical Engineering Department in 2003 and 2006, respectively. Later on he started his Ph.D. studies in a joint Ph.D. program between Middle East Technical University Chemical Engineering Department and Eindhoven University of Technology Chemical Engineering and Chemistry Department. During his Ph.D. he investigated the catalytic ethylene epoxidation using DFT models under the supervision of Prof. Işık Önal (METU) and Prof. Rutger A. van Santen (TU/e). Upon completing hid Ph.D. studies in 2011, he continued as a post-doc researcher with Prof. Rutger van Santen where his investigation of ethylene epoxidation continued. Later, he worked with Prof. Hans Niemantsverdriet (TU/e) as a post-doc researcher, where he investigated the catalytic mechanism of Fischer-Tropsch reaction on iron carbides. In 2015, he returned to Turkey and began as a Assistant Professor in Yeditepe University Chemical Engineering Department. In 2020, he began his position in Gebze Technical University Chemical Engineering Department, where he currently continues his teaching and research as an Associative Professor.

Ph.D. Researchers

Fatıma Büşra Aslan (M.Sc.)

Büşra completed her B.Sc. and M.Sc at Gazi University Chemical Engineering Department in 2020 and 2023, respectively. In her M.Sc. thesis she conducted feasibility analysis of bio-diesel production using animal waste fat as a primary feed stock through developing mathematical models. She is currently a Ph.D candidate.

She is currently involved in two separate projects. First she is a part of the TUBITAK-1001 project where we investigates the methanol formation on Cu/ZnO catalyst. In her second project, she is investigating the catalytic methanol decomposition on copper doped metal nitrate structures.

Dicle Sevilmiş (M.Sc.)

Dicle completed her B.Sc. at Middle East Technical University Chemical Engineering Department in 2010 and received a M.Sc degree from Kocaeli University Chemical Engineering Department in 2018. In her M.Sc. thesis she investigated Investigation of Au/Bentonite and Au/Hydrotalcide Catalysts Effects on Lactic Acid Production from Glycerol. She also worked as an engineer and expert in Green Chemicals, DOW. She is currently a Ph.D candidate in Gebze Technical University Chemical Engineering Department.

She is currently investigating the catalytic methanol decomposition on copper doped metal nitrate structures.

M.Sc. Studentes

İpek Yenda Çınar

İpek graduated from Gebze Technical University Chemical Engineering Department in 2023 and currently a M.Sc. student.

She is currently investigating the Li-ion batteries through molecular dynamics simulations

Tuba Telci

Tuba is a senior year student in Gebze Technical University Chemical Engineering Department.

She is currently investigating CO hydrogenation to methanol on clean and Ni-doped Cu(211) surface.

Undergraduates

Aras Çaka

Aras is a junior year student in Gebze Technical University Chemical Engineering Department. He is studying for a double major degree with Bioengineering Department.

His studies focuses on the mathematical modeling of controlled drug release process with the co-supervision of Dr. Melike G. Demirbolat, who is an Associate Professor in Acıbadem University Faculty of Pharmacy, Department of Pharmaceutical Technology.

Past Members
Bilgen Aktaş Maktav
Gökberk Çelikel
Zuhal Kara Kavas
Eren Aksu
Gamze Nur Çetin
Ferdane İlayda Çoban
Özge Özer
Şule Üresin
Damla Nur Tüter
Serhat Alabay
Betül Sarı

Published Works

  • B. Ipek A. Yilmaz, M. O. Ozbek, F. Al, G. Celik (2025). Continuous selective oxidation of methane to methanol on H+-ferrierite having a sheet-like morphology. Chemical Communications. https://doi.org/10.1039/D5CC00719D
  • Şenel Teke Tunçel, Yusuf Sıcak, M. Oluş Özbek, Abdullahi Ibrahim Uba, Ayşegül Karaküçük-İyidoğan, Emine Elçin Oruç-Emre (2025). Synthesis, Conformational Analysis, Antioxidant and Enzyme Inhibition Activity, Molecular Docking, and DFT Studies of New Chiral Hydrazide–Hydrazone Derivatives. Chirality. https://doi.org/10.1002/chir.70041
  • Rezan Demir-Cakan Tutku Mutlu-Cetinkaya, M. Olus Ozbek (2025). Toward Durable Lithium–Selenium Batteries with Sustainable, Self-Healing Poly(acrylic acid)-Citric Acid Binders. ACS Applied Energy Materials. https://doi.org/10.1021/acsaem.5c01321
  • İklim Gökçe, M. Oluş Özbek, Bahar İpek (2023). Conditions for Higher Methanol Selectivity for Partial CH4 oxidation over Fe-MOR using N2O as the oxidant and Comparison to Fe-SSZ-13, Fe-SSZ-39, Fe-FER, and Fe-ZSM-5. Journal of Catalysis. https://doi.org/10.1016/j.jcat.2023.115113
  • Nurkan Sarohan, M. Olus Ozbek, Yasemin Kaya, Mahmoud Abdellatief, Bahar Ipek (2022). Hydrogen adsorption on Co2+ - and Ni2+- exchanged -US-Y and -ZSM-5. A combined sorption, DR UV–Vis, synchrotron XRD and DFT study. Int. J. Hydrogen Energy. https://doi.org/10.1016/j.ijhydene.2022.07.130
  • Özbek Murat Oluş (2022). A theoretical study of CO adsorption on Cu(211) surface with coverage effects. Turkish J. Chem. Doi:10.55730/1300-0527.3427
  • Özbek Murat Oluş, Ipek Torun Bahar (2022). A Theoretical Investigation of Cu+, Ni2+ and Co2+-Exchanged Zeolites for Hydrogen Storage. ChemPhysChem, Doi: 10.1002/cphc.202200272
  • Front cover of ChemPhysChem volume 23 issue 20 (2022) Cover page
  • Özbek Murat Oluş, Atmaca Deniz Onay, Düzenli Derya, Önal Işık (2016). A density functional theory study of propylene epoxidation on RuO2(110) surface. Applied Surface Science, 385, 99-105. Doi: 10.1016/j.apsusc.2016.05.090
  • Çağlar Başar, Özbek Murat Oluş, Niemantsverdriet J W (2016). The effect of C–OH functionality on the surface chemistry of biomass-derived molecules: ethanol chemistry on Rh(100). Physical Chemistry Chemical Physics, 18(43), 30117-30127. Doi: 10.1039/C6CP06069B
  • Çağlar Başar, Özbek Murat Oluş, Niemantsverdriet J W (2015). Modeling the Surface Chemistry of Sugars: Glycolaldehyde on Rhodium (100). The Journal of Physical Chemistry C, 119(40), 22915-22923. Doi: 10.1021/acs.jpcc.5b05916
  • Özbek Murat Oluş, Niemantsverdriet JW (Hans) (2015). Methane, formaldehyde and methanol formation pathways from carbon monoxide and hydrogen on the (001) surface of the iron carbide χ-Fe5C2. Journal of Catalysis, 325, 9-18. Doi: 10.1016/j.jcat.2015.01.018
  • Özbek Murat Oluş, Niemantsverdriet JW (Hans) (2014). Elementary reactions of CO and H2 on C-terminated χ-Fe5C2(001) surfaces. Journal of Catalysis, 317, 158-166. Doi: 10.1016/j.jcat.2014.06.009
  • Özbek Murat Oluş, Bayram Göknur, Özgen Canan (2014). Molecular weight control of poly(ethylene terephthalate) in extrusion process. Polymer Engineering Science, 54(2), 459-465. Doi: 10.1002/pen.23577
  • Özbek Murat Oluş, Önal Işik, van Santen Rutger (2013). Chlorine and Caesium Promotion of Silver Ethylene Epoxidation Catalysts. ChemCatChem, 5(2), 443-451. Doi: 10.1002/cctc.201200690
  • Özbek Murat Oluş, van Santen Rutger (2013). The Mechanism of Ethylene Epoxidation Catalysis. Catalysis Letters, 143(2), 131-141. Doi: 10.1007/s10562-012-0957-3
  • Özbek Murat Oluş, Önal Işik, van Santen Rutger (2012). Effect of Surface and Oxygen Coverage on Ethylene Epoxidation. Topics in Catalysis, 55(11-13), 710-717. Doi: 10.1007/s11244-012-9870-7
  • Özbek Murat Oluş, Önal Işik, van Santen Rutger (2011). Why silver is the unique catalyst for ethylene epoxidation. Journal of Catalysis, 284(2), 230-235. Doi: 10.1016/j.jcat.2011.08.004
  • Özbek Murat Oluş, Önal Işik, van Santen Rutger (2011). Ethylene epoxidation catalyzed by chlorine-promoted silver oxide. Journal of Physics: Condensed Matter, 23(40), 404202. Doi: 10.1088/0953-8984/23/40/404202
  • Özbek Murat Oluş, Önal Işik, van Santen Rutger (2011). Ethylene Epoxidation Catalyzed by Silver Oxide. ChemCatChem, 3(1), 150-153. Doi: 10.1002/cctc.201000249
  • Erdogan Rezan, Özbek Murat Oluş, Önal Işik (2010). A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab. Surface Science, 604(11-12), 1029-1033. Doi: 10.1016/j.susc.2010.03.016
  • Özbek Murat Oluş (2021). Theoretical Investigation Of Coverage Effects Of CO Adsorption On Cu(100) Surface. Sakarya University Journal of Science, 25(2), 297-307. Doi: 10.16984/saufenbilder.795798
  • Ayşe Nur DALMAN, Murat Oluş Özbek (2020). A wet-Stock management and leak detection system for fuel tanks. Journal of Advanced Research in Natural and Applied Sciences, 6(2), 303-316. Doi: https://doi.org/10.28979/jarnas.845193

Conferences

  • Bostan Yasemin, Özbek Murat Oluş (2025). DFT Investigation of CO₂ Hydrogenation Pathways on Cu(100) and Cu(111) Surfaces for Methanol Production. 10. Ulusal Kataliz Konferansı (Poster).
  • Çelikel Gökberk, Özbek Murat Oluş (2025). DFT-Based Comparison of Cu-Doped BN vs. Graphene as MFC Catalysts. 10. Ulusal Kataliz Konferansı (Poster).
  • Aslan Fatıma Büşra, Özbek Murat Oluş (2025). CO Hydrogenation Mechanism on Oxygen-Deficient CuO(100) and CuO(111) Surfaces for Methanol Synthesis Using DFT. 10. Ulusal Kataliz Konferansı (Oral).
  • Özbek Murat Oluş (2025). Mechanistic Insights into Methanol Formation and Decomposition via First-Principles Simulations. 10. Ulusal Kataliz Konferansı (Invited Talk).
  • Aslan Fatıma Büşra, Özbek Murat Oluş (2024). A Periodic DFT Investigation of CO Hydrogenation to Methanol on Cu(111) and CuO(111) Surfaces with Hubbard and Dispersion Effects. 7th Anatolian School of Catalysis (ASC-7, Poster).
  • Çelikel Gökberk, Özbek Murat Oluş (2024). Quantum Chemical Investigation of Methanol Decomposition on Copper Doped Boron Nitride Surface for Fuel Cell Applications. 7th Anatolian School of Catalysis (ASC-7, Poster).
  • Sevilmiş Dicle, Özbek Murat Oluş (2024). Periodic DFT Study of Cu(100) and Cu(110) Catalytic Surfaces with Hubbard and Dispersion Effects for Methanol Production from CO. 7th Anatolian School of Catalysis (ASC-7, Poster).
  • Özbek Murat Oluş (2024). Catalysis Research Through DFT. 7th Anatolian School of Catalysis (ASC-7, Invited Talk).
  • Çınar İpek Yenda, Özbek Murat Oluş, Özönder Şener (2024). Theoretical Investigation of the Behavior of the Components in Liquid Electrolytes Used in Lithium-Ion Batteries. 7th Anatolian School of Catalysis (ASC-7, Poster).
  • Çelikel Gökberk, Özbek Murat Oluş (2024). Quantum Chemical Investigation of Methanol Decomposition on Copper Embedded Boron Nitride Surface to be Used in a Fuel Cell. 17th Quantum Reactive Scattering Workshop (Poster).
  • Sevilmiş Dicle, Özbek Murat Oluş (2024). From CO to CH3OH: A Comparative Study of Zn Doping over Cu(100) and Cu(110) Catalytic Surfaces. 17th Quantum Reactive Scattering Workshop (Poster).
  • Aslan Fatıma Büşra, Özbek Murat Oluş (2024). Periodic DFT Investigation of CO Hydrogenation to Methanol on Zn/Cu(111) and Zn/Cu(211) Surfaces with Dispersion and Hubbard Effects. 17th Quantum Reactive Scattering Workshop (Poster).
  • Dalman Ayşenur, Özbek Murat Oluş (2023). Yakıt Tankları İçin Gelişmiş Sızıntı Tespit Modeli. 15. Ulusal Kimya Mühendisliği Kongresi (Oral).
  • Gökçe İklim, Özbek Murat Oluş, İpek Torun Bahar (2023). Active Site Candidates for Direct Methane to Methanol Conversion on Fe-MOR. 19th Asian Chemical Congress (Oral).
  • Sarıgül Sevgi, Karakoç Jülide Cansu, Özbek Murat Oluş, Köksal Akkoç Meriç (2023). The Structural Analysis of Acetohydrazide Derivatives by NMR and the Elucidation of the Formation Reaction Mechanism by DFT. 19th Asian Chemical Congress (Oral).
  • Dokumacı Nazar, Özbek Murat Oluş, Coşkun Göknil Pelin (2022). Synthesis, Structure Elucidation and Molecular Docking Studies of Novel Thiosemicarbazide Derivatives. 8th International BAU Drug Design Congress (Full Paper, Oral).
  • Özbek Murat Oluş (2022). Recent Research on Hydrogen Storage and CO Conversion. CPC XIII – 13th Chemical Physics Congress (Oral).
  • Sarohan Nurkan, Özbek Murat Oluş, İpek Torun Bahar (2022). Effect of Co2+ and Ni2+ Cations on H2 Storage Properties of Zeolites. 20th International Zeolite Conference (Proceedings 1(1): 362–365, Full Paper, Oral).
  • Sarohan Nurkan, Özbek Murat Oluş, İpek Torun Bahar (2022). Effect of Co2+ and Ni2+ Cations on H2 Storage Properties of Zeolites. 20th International Zeolite Conference (Full Paper, Oral).
  • Sarohan Nurkan, Özbek Murat Oluş, Kaya Yasemin, İpek Torun Bahar (2022). High H2 Uptake on Co(II)- and Ni(II)-Exchanged ZSM-5 and US-Y Having Optimal Heat of Adsorption Values. 23rd World Hydrogen Energy Conference (Proceedings 1(1): 455–457, Full Paper, Oral).
  • Sarohan Nurkan, Özbek Murat Oluş, Kaya Yasemin, İpek Torun Bahar (2022). High H2 Uptake on Co(II)- and Ni(II)-Exchanged ZSM-5 and US-Y Having Optimal Heat of Adsorption Values. 23rd World Hydrogen Energy Conference (Proceedings 1(1): 488–490, Full Paper, Oral).
  • Özbek Murat Oluş (2018). Ab-Initio Thermodynamics Applications in Surface Science and Heterogeneous Catalysis. 12th Chemical Physics Congress (Oral).
  • Özbek Murat Oluş (2018). Application of Ab-Initio Thermodynamics in Surface Science and Heterogeneous Catalysis. 7th National Catalysis Conference (Oral).
  • Özbek Murat Oluş, Niemantsverdriet J.W. (Hans) (2013). Theoretical Investigation of Fischer–Tropsch Synthesis on χ-Fe5C2(001) Surface. XIth European Congress on Catalysis (EUROPACAT).
  • Özbek Murat Oluş, van Santen Rutger (2012). Direct Ethylene Epoxidation by Silver Oxide. 15th International Congress on Catalysis.
  • Özbek Murat Oluş, van Santen Rutger (2010). Effect of Oxygen Coverage on Ethylene Epoxidation on Ag(111) Surface. Netherlands Catalysis and Chemistry Conference (NCCC XI, Oral).
  • Özbek Murat Oluş, van Santen Rutger, Önal Işik (2009). A DFT Study of Ethylene Epoxidation on AgO and Ag2O Slab Surfaces. 21st North American Catalysis Society Meeting.
  • Özbek Murat Oluş, Özgen Canan, Bayram Göknur (2006). Extrüzyon İşleminde Polietilen Tereftalat Bozulmasının Algısal Model Öngörülü Denetleç ile Denetlenmesi. Otomatik Kontrol Türk Milli Kongresi (TOK’06, Full Paper, Oral).

Contact Information

E-mail : olus.ozbek@gtu.edu.tr
Phone : +90 262 6052126
Address : Gebze Technical University
Chemical Engineerig Department
41400 Gebze/KOCAELİ, TURKEY