Profil pracownika

Professor Małgorzata Witko

Employee since 1973

Director

Room: 205

Phone: +48 12 6395 101

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

Research topics:

Model theoretical studies in the field of heterogeneous, homogeneous, and enzymatic catalysis focusing on the studies of electronic (influence of a support and additives, ligand) and steric (mutual orientation of reagents) effects determining selectivity and reactivity in catalytic reactions. The main goal is the correlation between a structure of an active centre (number and type of neighbouring atoms and/or groups, type of connectivity of metal-oxygen polihedra in metal-oxides) and its catalytic properties, leading to the rational design of catalysts having active centres of a-priori defined electronic state.

Methodology:

Quantum chemical methods based on Density Functional Theory (DFT)

Achievements:

Professor of chemistry (1997)
Habilitation (1991) Department of Chemistry, Jagiellonian University, Kraków
Ph.D. (1978) Institue of Physical Chemistry, PAS, Warszawa
MSc. (1973) Department of Mathematics, Physics and Chemistry, Jagiellonian University, Kraków

since 2002 - Director of Institue of Catalysis and Surface Chemistry, PAS, Kraków
2000-2004 - Director of International Postgraduate School

Member of Polish Academy of Sciences
V-ce President of EFCATS (European Federation on Catalysis)
V-ce President of Committee of Chemistry, Polish Academy of Sciences
Member of Scientific Council of Institute of Nuclear Physics in Kraków, Poland
Member of Scientific Council of Institute of Physical Chemistry in Warszawa, Poland
Member of Executive Board of Krakow Section of Polish Chemical Society
Member of European Research Council Starting Grants Evaluation Panel

Awards
1978 - Award of the President of Polish Academy of Sciences

2017

  • Ł. Orzeł, J. Waś, A. Kania, A. Susz, D. Rutkowska-Zbik, J. Staroń, M. Witko, G. Stochel, L. Fiedor, "Factors controlling the reactivity of divalent metal ions towards pheophytin a", J. Biol. Inorg. Chem., 22 (2017) 941-952
  • 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

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

  • A. Dudzik, W. Snoch, P. Borowiecki, J. Opalinska-Piskorz, M. Witko, J. Heider, M. Szaleniec, "Asymmetric reduction of ketones and β-keto esters by (S)-1-phenylethanol dehydrogenase from denitrifying bacterium Aromatoleum aromaticum", App. Microbiol. Biotechnol., 99 (2015) 5055-5069
  • 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
  • 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

2014

  • M. Oszajca, A. Drzewiecka-Matuszek, A. Franke, D. Rutkowska-Zbik, M. Brindell, M. Witko, G. Stochel, R. van Eldik, "Mechanistic Insight into Peroxo-Shunt Formation of Biomimetic Models for Compound II, their Reactivity toward Organic Substrates and the Influence of N-methylimidazole Axial Ligation", Chem. Eur. J., 20 (2014) 2328–2343
  • D. Rutkowska-Zbik, A. Drzewiecka-Matuszek, M. Witko, "The Influence of Structural Parameters on the Reactivity of Model Complexes for Compound II: A Mini Review", Top. Catal., 57 (2014) 946-952
  • M. Szaleniec, A. Dudzik, B. Kozik, T. Borowski, J. Heider, M. Witko,, "Mechanistic basis for the Enantioselectivity of the Anaerobic Hydroxylation of Alkylaromatic compounds by Ethylbenzene Dehydrogenase", J. Inorg. Biochem., 139 (2014) 9–20

2013

  • D. Rutkowska-Żbik, M. Witko, L. Fiedor, "Ligation of water to magnesium chelates of biological importance", J. Mol. Model., 19 (2013) 4661-4667
  • D. Rutkowska-Zbik, M. Witko, "Metallobacteriochlorophylls as Potential Dual Agents for Photodynamic Therapy and Chemotherapy", J. Mol. Model., 19 (2013) 4155-4161
  • A. Dudzik, B. Kozik, M. Tataruch, A. Wójcik, D. Knack, T. Borowski, J. Heider, M. Witko, M. Szaleniec, "The reaction mechanism of chiral hydroxylation of p-OH and p-NH2 substituted compounds by ethylbenzene dehydrogenase", Can. J. Chem., 91 (2013) 775-786
  • A. Drzewiecka-Matuszek, D. Rutkowska-Zbik, M. Witko, "Hydrogen Peroxide as Oxidant in Bio-mimetic Catalysis by Manganese Porphyrin. Theoretical DFT Studies", Can. J. Chem., 91 (2013) 642-647
  • M. Szaleniec, A. Drzewiecka-Matuszek, M. Witko, P. Hejduk, "Ammonium adsorption on Brønsted acidic centers", J. Mol. Model., 19 (2013) 4487–4501

2012

  • M. Szaleniec, A. Salwiński, T. Borowski, J. Heider, M. Witko, "Quantum chemical modeling studies of ethylbenzene dehydrogenase activity", Int. J. Quant. Chem., 112 (2012) 1990–1999
  • D. Duraczyńska, E.M. Serwicka, A. Drelinkiewicz, D. Rutkowska- Żbik, M. Witko, R. Socha, M. Zimowska, Z. Olejniczak, "Nanospace constraints in mesoporous silica carriers - a factor of critical importance in promoting the catalytic activity of supported ruthenium (II) complex with hemilabile phosphine ligand", Applied Catalysis A: General, 427-428 (2012) 16-23
  • D. Duraczyńska, E.M. Serwicka, A. Drelinkiewicz, D. Rutkowska- Żbik, M. Witko, R. Socha, M. Zimowska, Z. Olejniczak, "Architecture of a mesoporous support - A key factor controlling catalytic activity of supported ruthenium (II) complex", Annual Report 2012 Polish Academy of Science, Mathematics, Physics, Chemistry and Earth Science, (2012) 62-64

2011

  • D. Rutkowska-Żbik, M. Witko, E. Serwicka, "Allylic Oxidation of Cyclohexene Catalyzed by Manganese Porphyrins: DFT Studies", Cat. Today, 169 (2011) 10–15
  • R. Tokarz-Sobieraj, R. Gryboś, M. Witko, "Electronic Structure of MoO2. DFT Periodic and Cluster Model Studies", Applied Catal. A , 391 (2011) 137-143

2010

  • M. Szaleniec, T. Borowski, K. Schühle, M. Witko, J. Heider, "Ab inito modeling of ethylbenzene dehydrogenase reaction mechanism", J. Am. Chem. Soc., 132 (2010) 6014-6024
  • P. Hejduk, M. Szaleniec, M. Witko, "Molecular and dissociative adsorption of water at low-index V2O5 surfaces: DFT studies using cluster surface models", J. Mol. Cat. A, 325 (2010) 98-104
  • W. Rudziński, M. Witko, "Comments on the seventh international symposium 'Effects of surface heterogeneity in adsorption and catalysis on solids", Applied Surface Science, 256 (2010) 5127-5130

2009

  • J.Goclon, R.Gryboś, M.Witko, J.Hafner "Relative Stability of the Low-Index V2O5 Surfaces. A Density Functional Investigation", J. Phys. Condens. Matter, 21 (2009) 095008
  • J.Goclon, R.Gryboś, M.Witko, J.Hafner "Oxygen Vacancy Formation on Low-Index V2O5 Surfaces. A Density Functional Investigation", Phys. Rev. B, 79 (2009) 0754391-14
  • M.Witko, J.Haber "Preface", Topics Catal., 52 (2009) 921-923
  • P.Hejduk, M Witko, K Hermann, "Electronic Structure of the Unsaturated Low-Indices V2O5 Surfaces. Ab Initio DFT Studies", Topics Catal., 52 (2009) 1105-1115

2008

  • D.Rutkowska-Żbik, M.Witko, G.Stochel "Ligand Binding Properties of Cobalamins", Theor. Chem. Acc., 120 (2008) 411-419
  • M.Szaleniec, R.Tadeusiewicz, M.Witko "The Selection of Optimal Neural Models for Forecasting of Biological Activity of Chemical Compounds", Neurocomputing, 72 (2008) 241-256
  • 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
  • M.Szaleniec, M.Witko, J.Heider "Quantum Chemical Modelling of the C-H Cleavage Mechanism in Oxidation of Ethylbenzene and Its Derivates by Ethylbenzene Dehydrogenase", J. Mol. Catal. A, 286 (2008) 128-136

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)
  • R. Gryboś, M. Witko "Influence of Anatase Support on Catalytic Properties of Vanadium Pentoxide", J. Phys. Chem. C, 111 (2007) 4216-4225
  • 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
  • D. Rutkowska-Żbik, M. Witko, G, Stochel "Theoretical DFT Studies on Interactions of Small Biologically Active Molecules with Isolated Heme Group", J. Comput. Chem., 28 (2007) 825-831
  • D. Rutkowska-Żbik, M. Witko "From Activation of Dioxygen to formation of High-Valent Oxo Species. Ab-initio DFT Studies", J. Mol. Catal. A, 275 (2007) 113-120
  • 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
  • M. Szaleniec, C. Hagel, M. Menke, P. Nowak, M. Witko, J. Heider, "Kinetics and Mechanism of Oxygen-Independent Hydrocarbon Hydroxylation by Ethylbenzene Dehydrogenase", Biochemistry (US), 46 (2007) 7637-7646

2006

  • D. Rutkowska-Żbik, M. Witko "Following Nature - Theoretical Studies on Factors Modulating Catalytic Activity of Porphyrins", J. Mol. Catal. A, 258 (2006) 376-380
  • M. Szaleniec, M. Witko, R. Tadeusiewicz, J. Goclon "Application of Artificial Neural Networks and DFT-based Parameters for Prediction of Reaction Kinetics of Ethylbenzene Dehydrogenase", J. Comput.-Aided Molecular Design, 20 (2006)145-157
  • 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

  • W. Rudziński, M. Witko "Fifth International Symposium - Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids - ISSHAC-V, Gdansk, Poland, - 30th August 3rd September 2004", Appl. Surf. Sci. 252 (2005) 501-504
  • 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

  • E.Ilkowska, M.Witko, R.Tokarz, G.Stochel "Quantum Chemical Modelling of the Oxidation of Myoglobin", Polish J. Chem., 78 (2004) 1907-1924
  • A.Klisińska, A.Haras, K.Samson, M.Witko, B.Grzybowska "Effect of Additives on Properties of Vanadia-Based Catalysts for Oxidative Dehydrogenation of Propane. Experimental and Quantum Chemical Studies", J. Mol. Catal. A, 210 (2004) 87-92
  • D.Rutkowska-Żbik, M.Jaworska, M.Witko "Application of the DFT Theory to Study Cobalamin Complexes", Struct. Chem., 15 (2004) 431-435
  • D.Rutkowska-Żbik, M.Witko, E.M.Serwicka "Epoxidation of Cyclohexene Catalyzed by Manganese Porphyrins. Ab initio DFT Studies", Catal. Today, 91-92 (2004) 137-141
  • 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
  • D.Rutkowska-Żbik, M.Witko "Activation of Molecular Oxygen", Ann. Polish Chem. Soc., 3 (2004) 465-468 [ISBN 83-920343-2-5]

2003

  • I. Czekaj, K. Hermann, M. Witko, "Relaxation and Electronic Structure of the V2O3(0001) Surface: ab initio Cluster Model Studies", Surf. Sci., 525 (2003) 33-45
  • I. Czekaj, K. Hermann, M. Witko "Ab initio DFT Studies on Oxygen Stabilization at the V2O3(0001) Surface", Surf. Sci., 545 (2003) 85-98
  • J. Haber, M. Witko "Oxidation Catalysis-Electronic Theory Revisited", J.Catal., 216 (2003) 85-96
  • A. Haras, M. Witko, H. A. Duarte, D. R. Salahub "Theoretical Studies on Chemical Nature of Point Defects at (VO)2P2O7(100) Surface", Surf. Sci., 538 (2003) 160-170
  • I. Czekaj, K. Hermann, M. Witko, "Relaxation and Electronic Structure of the V2O3(0001) Surface: ab initio Cluster Model Studies", Surf. Sci., 525 (2003) 33-45
  • I. Czekaj, M. Witko, K. Hermann , "Structure and Electronic Properties of the V2O3(0001) Surface: ab initio Density Functional Theory Cluster Studies", Surf. Sci., 525 (2003) 46-56
  • I. Czekaj, M. Witko, K. Hermann "Oxygen adsorption at the V2O3(0001) surface: DFT cluster model studies", Ann. Polish Chem. Soc., 2 (2003) 899
  • 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 "Quantum Chemical Description of the Catalyst Surfaces", Annual Report PAS, 2003, p.42-44 (ISSN:1640-3754)
  • 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

2002

  • A.Haras, H.A.Duarte, D.R.Salahub, M.Witko, "Changes of Local Electronic Structure of Perfect (VO)2P2O7(100) Surface in Response to Oxygen Vacancy Formation: Effect of Electron Trapping", Surf. Sci., 513 (2002) 367-380
  • K.Szaciłowski, A.Wanat, A.Barbieri, E.Wasielewska, M.Witko, G.Stochel, Z.Stasicka, "Reaction of the [Fe(CN)5NO]2- Complex with Biologically Relevant Tiols", New J. Chem., 26 (2002) 1495-1502
  • A.Wanat, J.Gdula-Argasińska, D.Rutkowska-Żbik, M.Witko, G.Stochel, R.van Eldik, "Nitrite Binding to Metmyoglobin and Methemoglobin in Comparison to Nitric Oxide Binding", J. Biol. Inorg. Chem., 7 (2002) 165-176