Employee profile

Associate professor Renata Tokarz-Sobieraj prof. IKiFP PAN

Employee since 1989

Deputy Director for Operations

Room: 207

Phone: +48 12 6395 152

E-mail: nctokarz(at)cyf-kr.edu.pl

Research topics:

Quantum chemical description of catalytic reaction on transition metal oxides.

properties of active surface sites;

description of electronic and geometric structure of defected surfaces;

description of re-oxidation process;

effect of additives and support on acid-base properties of active sites;

interaction of small organic and inorganic molecule with catalyst surface;





Studied systems: MoO3, MoO2, Mo-O-X, X = Co, Mn, H



Theoretical description of electronic and geometric structure of some mesogenic molecular complexes.



Studied systems: di-phenyl type molecule

Methodology:

Quantum-chemical methods based on DFT theory

programs: StoBe, Turbomol, VASP



Geometric model

cluster and periodic



Calculated parameters

elektronic (atomic charge distribution, bond orders, distribution of molecular orbitals, map of electrostatic potential, spectra: IR, Raman, XPS)

energetic (reaction profile)

geometric (relaxation, bond lengths, angles)

Achievements:

Ph. D. (1994) Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Krakow, Title: "Quantum-chemical description of selective oxidation of hydrocarbons on vanadium oxide surface"

MSc. (1989) Department of Chemistry, Jagiellonian University, Krakow, Title: "Description of interaction of toluene with active sites of oxide catalysts"

Fellowships

1998/1999 - 10 months Aleksander von Humboldt fellowship (Roman Herzog Stipendium), Fritz-Haber-Institut der MPG Berlin, Germany

1993 - 3 weeks, short-term visit, Abteilung Theorie Fritz-Haber-Institut der MPG Berlin, Germany

2017

  • R. Karcz, P. Niemiec, K. Pamin, J. Połtowicz, J. Kryściak-Czerwenka, B. D. Napruszewska, A. Michalik-Zym, M.Witko, R. Tokarz-Sobieraj, E. M.Serwicka, "Effect of cobalt location in Keggin-type heteropoly catalysts on aerobic oxidation of cyclooctane: Experimental and theoretical study", Applied Catalysis A: General, 542 (2017) 317-326
  • R. Tokarz-Sobieraj, P. Niemiec, "Cu2+ in Keggin anion - Influence of copper position on electronic structure/redox properties of heteropolyacids. DFT cluster model study", J. Mol. Struc., 1135 (2017) 20-25

2016

  • E. Lalik, A. Drelinkiewicz, R. Kosydar, R. Tokarz-Sobieraj, M. Witko, T. Szumełda, J. Gurgul, D. Duraczyńska, "A role of Au-content in performance of Pd-Au/SiO2 and Pd-Au/Al2O3 catalyst in the hydrogen and oxygen recombination reaction. The microcalorimetric and DFT studies", Applied Catalysis A: General, 517 (2016) 196-210

2015

  • R. Tokarz-Sobieraj, R. Grybos, U. Filek, A. Micek-Ilnicka, P. Niemiec, A. Kirpsza, M. Witko, "Generation of acidic sites in Al, Ga, in salts of molybdenum and tungsten Keggin-type heteropolyacids. DFT modeling and catalytic tests", Catalysis Today, 257 (2015) 72-79
  • K. Pamin, J. Połtowicz, M. Prończuk, S. Basąg, J. Maciejewska, J. Kryściak-Czerwenka, R. Tokarz-Sobieraj, "Hydroxylation of Phenol by Hydrogen Peroxide Catalyzed by Heteropoly Compounds in Presence of Glycerol as Green Solvent", Catalysis Today, 257 (2015) 80-85
  • E. Lalik, R. Kosydar, R. Tokarz – Sobieraj, M. Witko, T. Szumełda, M. Kołodziej, W. Rojek, T.Machej, A. Drelinkiewicz, "Humidity induced deactivation of Al2O3 and SiO2 supported Pd, Pt, Pd-Pt catalysts in H2 + O2 recombination reaction: the catalytic, microcalorimetric and DFT studies", Appl. Catal. A, 501 (2015) 27-40
  • D. Rutkowska-Zbik, R. Tokarz-Sobieraj, M. Witko, "Understanding the Mechanisms of Gas-to-Liquid Processes with an Aid of Quantum Chemistry Tools: Case Studies of Shilov Reaction and Natural Gas Aromatization", In: N. Kanellopoulos, G. Marin, G. Centi, J. Thybaut (Eds.), “Small-Scale Gas to Liquid Fuel Synthesis”, (2015) 391-416

2012

  • D. Rutkowska-Żbik, R. Gryboś, R. Tokarz-Sobieraj, "DFT investigation of molybdenum (oxo)carbide formation from MoO3", Struct Chem, 23 (2012) 1417–1424

2011

  • R. Tokarz-Sobieraj, R. Gryboś, M. Witko, "Electronic Structure of MoO2. DFT Periodic and Cluster Model Studies", Applied Catal. A , 391 (2011) 137-143

2009

  • M.Szaleniec, R.Tokarz-Sobieraj, W.Witko "Theoretical Study of 1-(4-Hexylcyclohexyl)-4-isothiocyanatobenzene: Molecular Properties and Spectral Characteristics", J. Mol. Model., 15 (2009) 935-943
  • R.Tokarz-Sobieraj "Kwantowo-chemiczny opis centrów aktywnych w katalizatorach opartych na związkach molibdenu", IKiFP PAN, Kraków 2009 [ISBN978-83-60514-11-5]
  • R.Tokarz-Sobieraj "Kwantowo-chemiczny opis centrów aktywnych w katalizatorach opartych na związkach molibdenu", IKiFP PAN, Kraków 2009, pp.222 [ISBN 978-83-604-11-5]

2008

  • M.Szaleniec, R.Tokarz-Sobieraj, M.Witko "Modification of Tetraphenylporphyrine Ring in Manganese (III) Complexes - Theoretical Description of the Influence on Their Physicochemical Properties", Polish J. Chem., 82 (2008) 1853-1863
  • W.Witko, R.Tokarz-Sobieraj "Quantum Modeling of Geometric and Electronic Structures of some Mesogenic Systems", Mol. Crystals Liquid Crystals, 480 (2008) 219-228

2007

  • R.Tokarz-Sobieraj, M.Witko "Electronic Properties of the Active Sites Present at the (011) Surface of MoO2", Adsorption Sci. Technol., 25 (2007) 583-596 (printed in 2008)
  • D. Rutkowska-Żbik, R. Tokarz-Sobieraj, M. Witko "Quantum Chemical Description of Oxygen Activation Process on Co, Mn, and Mo Metalloporphyrins", J. Chem. Theory Comp., 3 (2007) 914-920
  • J. Słoczyński, R. Grabowski, A. Kozłowska, R. Tokarz-Sobieraj, M. Witko, "Interaction of Oxygen with the Surface of Vanadia Catalysts", J. Mol. Catal. A, 277 (2007) 27

2006

  • M. Witko, R. Gryboś, R. Tokarz-Sobieraj "Heterogeneity of V2O5(010) Surfaces - The Role of Alkali Metal Dopants", Topics Catal., 38 (2006) 105-115

2005

  • J. Handzlik, J. Ogonowski, R. Tokarz-Sobieraj "Dependence of Metathesis Activity of Mo-Methylidene Sites on Their Localisation on (100) ?-Al2O3 - a Theoretical Study", Catal. Today, 101 (2005) 163-173
  • R. Tokarz-Sobieraj, M. Witko, R. Gryboś "DFT Cluster Model Studies on Molybdena and Vanadia Based Catalysts. Energetics of Surface Oxygen Point Defects", Catal. Today, 99 (2005) 241-253
  • M. Witko, R. Tokarz-Sobieraj, R. Gryboś "Theoretical Basis of the Activation of Light Alkanes", in: "Sustainable Strategies for the Upgrading of Natural Gas: Fundamentals, Challenges, and Opportunities", (eds. E. G. Derouane et al.), NATO ASI Series, II. Mathematics, Physics and Chemistry, vol. 191, Springer, Dordrecht 2005, p.85-105 [ISBN 1-4020-3309-5]

2004

  • R.Tokarz-Sobieraj, R.Gryboś, M.Witko, K.Hermann "Oxygen Sites at Molybdena and Vanadia Surfaces; Energetics of the Reoxidation Process", Coll. Czech. Chem. Commun., 69 (2004) 121-140
  • M.Witko, R.Tokarz-Sobieraj "Surface Oxygen in Catalysts Based on Transition Metal Oxides; What Can we Learn from Cluster DFT Calculations?", Catal.Today, 91-92 (2004) 171-176

2003

  • R. Tokarz-Sobieraj, R. Gryboś, M. Witko "Reoxidation of (010)MoO3 and (010)V2O5 Surfaces; Quantum Chemical Modeling", Ann. Polish Chem. Soc., 2 (2003) 936
  • M. Witko, R. Tokarz-Sobieraj, R. Gryboś "Possible Electronic Modifications of VO-based Catalysts", in: "Metal-Ligand Interactions"(eds. N. Russo, D. R. Salahub, M. Witko), Kluwer Academic Publishers, Dordrecht 2003, p.301-320