About

Fuat E. Celik is an Associate Professor and Graduate Program Director in the Department of Chemical and Biochemical Engineering at Rutgers University. His research interests include energy and environmental systems, heterogeneous catalysis, computational chemistry, molecular spectroscopy, kinetics and reaction engineering, materials synthesis, organometallic chemistry, and process simulation and design. He has been recognized with honors such as the AIChE Student Chapter Advisor’s Honor Roll Award (Level II) in 2014 and 2015, the Rutgers School of Engineering Teaching Excellence Award in 2013 and 2015, and the A. Walter Tyson Assistant Professorship Award in 2014. Dr. Celik has held positions at Rutgers University since 2012, progressing from Assistant Professor to Associate Professor, and has also served as a Postdoctoral Research Associate at the University of Wisconsin-Madison. His educational background includes a Ph.D. in Chemical Engineering from the University of California, Berkeley, a M.Eng. and B.S.E. in Chemical Engineering from Princeton University. His work focuses on advancing knowledge in catalysis, computational methods, and process design within chemical and biochemical engineering.

Research topics

• Chemistry
• Materials science
• Organic chemistry
• Chemical engineering
• Inorganic chemistry
• Computational chemistry
• Physical chemistry
• Metallurgy
• Atomic physics
• Composite material

Selected publications

• Predicting the Enthalpy of Hydrocarbon Radicals Adsorbed on Pt(111) Using Molecular Fingerprints and Machine Learning

  The Journal of Physical Chemistry C · 2024-03-18 · 1 citations

  articleSenior authorCorresponding

  The reliable prediction of properties for the adsorbates, including their enthalpy, has been a long-standing challenge as a first key step in studying surface reactions. It is especially difficult when large adsorbates are involved as the interactions between the adsorbates and surface atoms are complex. Here, we developed machine learning (ML) models for the prediction of the formation enthalpy of various C2 to C6 hydrocarbon adsorbates on the Pt(111) surface based on 384 density functional theory calculations. Focusing on larger and more intricate adsorbates, two-thirds of the total species were C6 species. Four molecular descriptors that represent the valency and bonding of individual carbons within the adsorbates were generated without intensive computation. They were subsequently used as the features of the ML models with three linear and four nonlinear algorithms. The models were developed with 30 different samplings of train/test sets, and their results were statistically analyzed to ensure the performance of the models. Nonlinear models, especially kernel ridge regression and extreme gradient boosting, outperformed linear models with lower absolute errors. The top two accurate models, based on these algorithms, also displayed remarkable robustness in predicting various species. Employing ensemble average voting with these two models, we achieved the lowest mean absolute error of 0.94 kcal/molC. Finally, ML was used to estimate the formation enthalpy of 3115 hydrocarbon adsorbates on Pt(111), highlighting the promise of these methods to study more complicated reaction networks.

  PublisherDOI

• Differential Diffuse Reflectance Spectral Calculation of Crystalline Composition and Bandgap Energy in Metal Oxides Mixtures

  The Journal of Physical Chemistry C · 2024-10-10 · 5 citations

  articleSenior authorCorresponding

  Mixtures of metal oxides pose unique challenges for independent measurement of bandgap energies of each phase present. A facile technique with such a capability that can also determine the composition of the mixture would be of interest in industrial applications and academic research. UV–vis spectroscopy has several benefits among characterization techniques, including fast data collection, short training time for users, including safety training, and the ability to perform consistent quantitative analysis in continuous operation. Here we modify the derivative peak fitting of the diffuse reflectance UV–vis spectroscopy (DPR) technique by implementing the exponentially modified Gaussian (EMG) as a fitting model. With EMG, the applicability of the DPR method was extended to additional metal oxides, including all three common phases of titania and other semiconducting metal oxides commonly used in catalysis and photocatalysis: CeO2, ZnO, SnO2, V2O5, MoO3, Y2O3, Ta2O5, and Nb2O5. This is due to the similarity between the distribution of electronic excitation by the UV–vis photon and the EMG function. Using EMG, the DPR method was used to calculate the “effective” bandgap energy of each metal oxide phase in binary and ternary mixtures of powders and to quantify phase composition. A response factor for each metal oxide studied relative to anatase TiO2 is reported as a calibration method and demonstrated to be reusable, even in ternary mixtures.

  PublisherDOI

• Insights into the Molecular Structure of MoO_<i>x</i> Catalysts via Static and Transient Raman Experimentation

  The Journal of Physical Chemistry C · 2024-05-23 · 7 citations

  article

  A comprehensive framework is developed for the study of the molecular configuration of (MoOx)n species supported on pure anatase-TiO2 as well as on mixed CeO2–TiO2. The framework first employs the equilibrium deposition filtration method to molecularly control the nature of the active molybdenum sites on the surface of the supports while ensuring loadings below monolayer coverage. Next, we deploy in situ Raman spectroscopic characterization in combination with the isotope 18O2/16O2 exchange technique for the molecular-level identification of (MoOx)n surface configurations. Results show that the distribution of (MoOx)n species depends strongly on the pH of the precursor solution and that on both the TiO2 and CeO2–TiO2 supports, the dominant configuration pertains to a mono-oxo arrangement. Distinctive spectral behaviors of a multicomponent band in the vicinity of the ∼900 cm–1 band for supported (MoOx)n on CeO2–TiO2 are assigned to two separate vibrational modes that involve different anchoring Mo-O-Support bonds. The framework also extends to the coupling of pulse experimentation with operando Raman spectroscopy (transient operando spectroscopy) to distinguish the reactivity among oxygen sites. From the rationalization of combined results, we show that upon H2 exposure, the initial removal of surface oxygen predominantly happens at the terminal (Mo═O) site, which is then followed by the breaking of some Mo-O-Support bonds. This mechanism allows for oxygen swapping between different Mo–O bonds during reoxidation.

  PublisherDOI

• Synthesis of amorphous titania nanostructures by pulsed-laser decomposition of liquid metal-organic precursor with post-annealing transformation into crystalline-layered TiO2 nanorods and nanospheres

  Powder Technology · 2023-10-18 · 5 citations

  article
  PublisherDOI

• Low-pressure flame synthesis of carbon-stabilized TiO2-II (srilankite) nanoparticles

  Journal of Aerosol Science · 2021 · 12 citations

  • Materials science
  • Chemical engineering
  • Chemistry
  PublisherDOI

• CO ₂ -assisted ethane oxidative dehydrogenation over MoO _<i>x</i> catalysts supported on reducible CeO ₂ –TiO ₂

  Catalysis Science & Technology · 2021 · 26 citations

  • Chemistry
  • Inorganic chemistry
  • Materials science

  Supported MoO x catalysts on mixed CeO 2 –TiO 2 were investigated for the oxidative dehydrogenation of ethane (ODHE) using CO 2 as a mild oxidant. The reducibility of the support and nature of MoO x affect the relative dehydrogenation pathways.

  PublisherOA PDFDOI

• Correction to “Poison or Promoter? Investigating the Dual-Role of Carbon Monoxide in Pincer-Iridium-Based Alkane Dehydrogenation Systems via Operando Diffuse Reflectance Infrared Fourier Transform Spectroscopy”

  ACS Catalysis · 2021-03-22

  articleSenior author

  ADVERTISEMENT RETURN TO ISSUEPREVCorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to "Poison or Promoter? Investigating the Dual-Role of Carbon Monoxide in Pincer-Iridium-Based Alkane Dehydrogenation Systems via Operando Diffuse Reflectance Infrared Fourier Transform Spectroscopy"Boris SheludkoBoris SheludkoMore by Boris Sheludkohttp://orcid.org/0000-0003-4652-4531, Cristina F. CastroCristina F. CastroMore by Cristina F. Castrohttp://orcid.org/0000-0003-0808-3376, Alan S. GoldmanAlan S. GoldmanMore by Alan S. Goldmanhttp://orcid.org/0000-0002-2774-710X, and Fuat E. CelikFuat E. CelikMore by Fuat E. Celikhttp://orcid.org/0000-0002-5891-6375Cite this: ACS Catal. 2021, 11, 7, 4294Publication Date (Web):March 22, 2021Publication History Published online22 March 2021Published inissue 2 April 2021https://pubs.acs.org/doi/10.1021/acscatal.1c01041https://doi.org/10.1021/acscatal.1c01041correctionACS PublicationsCopyright © 2021 American Chemical Society. This publication is available under these Terms of Use. Request reuse permissions This publication is free to access through this site. Learn MoreArticle Views767Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail PDF (618 KB) Get e-AlertscloseSUBJECTS:Infrared light,Inorganic carbon compounds,Optical properties,Organic reactions,Oxides Get e-Alerts

  PublisherDOI

• Regioselective Gas‐Phase <i>n</i> ‐Butane Transfer Dehydrogenation via Silica‐Supported Pincer‐Iridium Complexes

  ChemCatChem · 2020-09-29 · 5 citations

  articleOpen accessSenior authorCorresponding

  Abstract The production of olefins via on‐purpose dehydrogenation of alkanes allows for a more efficient, selective and lower cost alternative to processes such as steam cracking. Silica‐supported pincer‐iridium complexes of the form [(≡SiO− R4 POCOP)Ir(CO)] ( R4 POCOP=κ 3 ‐C 6 H 3 ‐2,6‐(OPR 2 ) 2 ) are effective for acceptorless alkane dehydrogenation, and have been shown stable up to 300 °C. However, while solution‐phase analogues of such species have demonstrated high regioselectivity for terminal olefin production under transfer dehydrogenation conditions at or below 240 °C, in open systems at 300 °C, regioselectivity under acceptorless dehydrogenation conditions is consistently low. In this work, complexes [(≡SiO− t Bu4 POCOP)Ir(CO)] ( 1 ) and [(≡SiO− i Pr4 PCP)Ir(CO)] ( 2 ) were synthesized via immobilization of molecular precursors. These complexes were used for gas‐phase butane transfer dehydrogenation using increasingly sterically demanding olefins, resulting in observed selectivities of up to 77 %. The results indicate that the active site is conserved upon immobilization.

  PublisherOA PDFDOI

• CO2 Assisted Ethane Oxidative Dehydrogenation over MoO3 and V2O5 Catalysts Supported on Reducible CeO2-TiO2

  ChemRxiv · 2020-06-01 · 1 citations

  preprintOpen access

  Supported MO x (M= Mo, V) on mixed CeO 2 -TiO 2 were investigated for the oxidative dehydrogenation of ethane (ODHE) using CO 2 as a mild oxidant. Raman spectroscopic characterization of the synthesized catalysts under dehydrated conditions suggest that surface MoO x species prefer to anchor on the crystalline domains of TiO 2 . Upon increasing the amount of CeO 2 in the mixed oxide support, an intense and broad band at ~930cm -1 underscored that the prevalent species tend to be polymeric (MoO x ) n domains. On the other hand, in the case of VO x catalysts, a gradual shift in the symmetric stretching of the vanadyl (V=O) Raman band with increasing CeO 2 content was observed that points at the gradual anchoring of the surface vanadia species on both TiO 2 and CeO 2 thus highlighting the possible existence of the amorphous VO x to be located at the interface of the two mixed oxides. The catalytic behavior of Mo and V were distinct. As the ceria content in the support increased, MoO x catalysts promoted the ODHE via Mars van Krevelen mechanism while VO x catalysts appeared to favor ethane direct dehydrogenation. Investigation of structure-function relationships via in-situ Raman spectroscopic efforts revealed that adding ceria not only changed the redox properties of the support but also improved those of the deposited metal oxide. We also show that upon incorporation of ceria into the support, CO 2 directly participates in the reoxidation of the dispersed MoO x species during catalysis. This effect was distinct from the reaction of CO 2 in the reverse water gas shift reaction. Operando Raman spectra revealed that the presence of CO 2 enhances the stability of the bridging Mo–O–Mo bond of polymeric molybdena domains, which is proposed to affect the relative contribution of oxidative versus non-oxidative pathways in ethane dehydrogenation.

  PublisherOA PDFDOI

• CO2 Assisted Ethane Oxidative Dehydrogenation over MoO3 and V2O5 Catalysts Supported on Reducible CeO2-TiO2

  ChemRxiv · 2020-06-01 · 1 citations

  preprintOpen access

  &lt;p&gt;Supported MO&lt;sub&gt;x&lt;/sub&gt; (M= Mo, V) on mixed CeO&lt;sub&gt;2&lt;/sub&gt;-TiO&lt;sub&gt;2&lt;/sub&gt; were investigated for the oxidative dehydrogenation of ethane (ODHE) using CO&lt;sub&gt;2&lt;/sub&gt; as a mild oxidant. Raman spectroscopic characterization of the synthesized catalysts under dehydrated conditions suggest that surface MoO&lt;sub&gt;x&lt;/sub&gt; species prefer to anchor on the crystalline domains of TiO&lt;sub&gt;2&lt;/sub&gt;. Upon increasing the amount of CeO&lt;sub&gt;2&lt;/sub&gt; in the mixed oxide support, an intense and broad band at ~930cm&lt;sup&gt;-1&lt;/sup&gt; underscored that the prevalent species tend to be polymeric (MoO&lt;sub&gt;x&lt;/sub&gt;)&lt;sub&gt;n&lt;/sub&gt; domains. On the other hand, in the case of VO&lt;sub&gt;x&lt;/sub&gt; catalysts, a gradual shift in the symmetric stretching of the vanadyl (V=O) Raman band with increasing CeO&lt;sub&gt;2&lt;/sub&gt; content was observed that points at the gradual anchoring of the surface vanadia species on both TiO&lt;sub&gt;2&lt;/sub&gt; and CeO&lt;sub&gt;2&lt;/sub&gt; thus highlighting the possible existence of the amorphous VO&lt;sub&gt;x&lt;/sub&gt; to be located at the interface of the two mixed oxides. The catalytic behavior of Mo and V were distinct. As the ceria content in the support increased, MoO&lt;sub&gt;x&lt;/sub&gt; catalysts promoted the ODHE via Mars van Krevelen mechanism while VO&lt;sub&gt;x&lt;/sub&gt; catalysts appeared to favor ethane direct dehydrogenation. Investigation of structure-function relationships via in-situ Raman spectroscopic efforts revealed that adding ceria not only changed the redox properties of the support but also improved those of the deposited metal oxide. We also show that upon incorporation of ceria into the support, CO&lt;sub&gt;2&lt;/sub&gt; directly participates in the reoxidation of the dispersed MoO&lt;sub&gt;x&lt;/sub&gt; species during catalysis. This effect was distinct from the reaction of CO&lt;sub&gt;2&lt;/sub&gt; in the reverse water gas shift reaction. Operando Raman spectra revealed that the presence of CO&lt;sub&gt;2&lt;/sub&gt; enhances the stability of the bridging Mo–O–Mo bond of polymeric molybdena domains, which is proposed to affect the relative contribution of oxidative versus non-oxidative pathways in ethane dehydrogenation.&lt;/p&gt;

  PublisherDOI

Recent grants

• First-Principles Design of Coke-Resistant Dehydrogenation Catalysts for Valorization of Light Hydrocarbon Feedstocks

  NSF · $300k · 2017–2021

Frequent coauthors

• Boris Sheludko

  University of Delaware

  12 shared

• Cristina Castro

  Colgate-Palmolive (United States)

  12 shared

• Alan S. Goldman

  Rutgers, The State University of New Jersey

  8 shared

• Alexis T. Bell

  8 shared

• A. I. Goldman

  Iowa State University

  7 shared

• George Tsilomelekis

  Rutgers, The State University of New Jersey

  6 shared

• Eric D. Larson

  6 shared

• Taejin Kim

  5 shared

Education

• Ph.D., Chemical Engineering

  University of California Berkeley

  2010

• M.Eng., Chemical Engineering

  Princeton University

  2003

• B.S.E., Chemical Engineering

  Princeton University

  2002

Awards & honors

• AIChE Student Chapter Advisor’s Honor Roll Award (Level II),…
• Rutgers School of Engineering Teaching Excellence Award, 201…
• A. Walter Tyson Assistant Professorship Award, 2014