modelowanie i badanie

centrów aktywnych, aktywacji i sorpcji

w tlenkowych układach katalitycznych (m.in. zeolitach), sieciach MOF

Warsztat

• modelowanie kwantowochemiczne
• modelowanie w ramach mechaniki molekularnej (MC)
• badania w podczerwieni
• badania adsorpcji (współpraca)
• synteza materiałów MOF (współpraca)

          

1. M. Szufla, A. Krawczuk, G. Jajko, P. Kozyra D. Matoga,
   "Flattening of a Bent Sulfonated MOF Linker: Impact on Structures, Flexibility, Gas Adsorption, CO₂/N₂ Selectivity, and Proton Conduction"
   Inorganic Chemistry, 2024, 63(1), 151–162.
2. G. Jajko, J. J. Gutirrez-Sevillano, S. Calero, W. Makowski, P. Kozyra
   "The Boost of Toluene Capture in UiO-66 Triggered by Structural Defects or Air Humidity"
   The Journal of Physical Chemistry Letters, 2023, 14, 24, 5618-5623.
3. M. Lupa, P. Kozyra, D. Matoga
   "Solvent-Free Mechanochemical Dense Pore Filling Yields CPO-27/MOF-74 Metal–Organic Frameworks with High Anhydrous and Water-Assisted Proton Conductivity"
   ACS Applied Energy Materials, 2023, 6, 18, 9118-9123.
4. G. Jajko, S. Calero, P. Kozyra, W. Makowski, A. Slawek, B. Gil, J. J. Gutierrez-Sevillano
   "Defect induced tuning of polarity-dependent adsorption in hydrophobic-hydrophilic UiO-66"
   Communications Chemistry, 2022, 5:120, 1-9.
5. G. Jajko, P. Gryta, M. Szufla, P. Kozyra, D. Matoga, W. Makowski
   "Effect of the synthesis temperature-dependent adsorption properties of UiO-66 derivatives: experiment, DFT+D modeling, and Monte Carlo simulation"
   J. Phys. Chem. C, 126(21) (2022) 9185-9194.
6. G. Jajko, J. J. Gutiérrez-Sevillano, A. Sławek, M. Szufla, P. Kozyra, D. Matoga, W. Makowski, S. Calero$$ *
   „Water adsorption in ideal and defective UiO-66 structures”,
   Micro- and Mesoporous Materials, 330 (2022) 111555.
7. G. Jajko, P. Kozyra, J. J. Gutiérrez Sevillano, W. Makowski, S. Calero
   „Carbon dioxide capture enhanced by pre-adsorption of water and methanol in UiO-66”
   Chemistry – A European Journal, 2021, 27, 14653-14659.
8. M. Lupa, P. Kozyra, G. Jajko, D. Matoga
   "Trojan Horse Thiocyanate: Induction and Control of High Proton Conductivity in CPO-27/MOF-74 Metal-Organic Frameworks by Metal Selection and Solvent-Free Mechanochemical Dosing"
   ACS Applied Materials & Interfaces, 13 (2021) 29820-29826.
9. G. Jajko, P. Kozyra, M. Strzempek, P. Indyka, M. Zając, S. Witkowski, W. Piskorz
   „Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling"
   Molecules, 26 (2021) 3566, 1-20.
10. G. Jajko, K. Tarach, K. Góra-Marek, P. Kozyra, W. Piskorz
    „Toward the Mechanism of o-Xylene Isomerization in Selected Zeolites of Different Si/Al Ratios and Channel Sizes—Experiment Corroborated by Periodic DFT+D Simulations"
    J. Phys. Chem. C, 2021, 125, 19, 10334–10348.
11. Broclawik, P. Kozyra, M. Mitoraj, M. Radoń, P. Rejmak
    „Zeolites at Molecular Level: What Can Be Learned from Molecular Modeling”
    Molecules, 26 (2021) 1511, 1-33.
12. P. Kozyra, W. Piskorz
    „A Comparative Computational Study on the Hydrogen Adsorption on the Ag⁺, Cu⁺, Mg²⁺, Cd²⁺, and Zn²⁺ Cationic Sites in Zeolites”
    Physical Chemistry Chemical Physics, 18 (2016) 12592-12603.
13. P. Kozyra, W. Piskorz
    „Spin-Resolved NOCV Analysis of the Zeolite Framework Influence on the Interaction of NO with Cu(I/II) Sites in Zeolites”
    Physical Chemistry Chemical Physics, 17 (2015) 13267-13273.
14. P. Kozyra, K. Góra-Marek, J. Datka
    „Extinction Coefficients of C≡C And C=C Bands in Ethyne and Ethene Molecules Interacting with Cu+ and Ag+ In Zeolites – IR Studies and Quantumchemical DFT Calculations”
    Spectrochimica Acta Part A, 136 (2015) 1988-1992.
15. P. Kozyra, E. Broclawik, M. Mitoraj, J. Datka
    „C=C, C≡C and C=O Bond Activation by Coinage Metal Cations in Zeolites: Quantitative Charge Transfer Resolution”
    Journal of Physical Chemistry C, 117 (2013) 7511-7518.
16. E. Broclawik, M. Radoń, P. Kozyra, A. Stępniewski, J. Datka
    „Electronic Propensity of Cu(II) versus Cu(I) Sites in Zeolites to Activate NO: spin- and orbital-resolved Cu-NO electron transfer”
    Canadian Journal of Chemistry, 91 (2013) 538-543.
17. P. Kozyra, M. Świętek, J. Datka, E. Broclawik
    „Ag⁺ and Cu⁺ Cations Ligated by Zeolite Environment Enhancing Hydrogen Activation – ETS-NOCV Charge Transfer Analysis”
    Journal of Computer Chemistry, Japan, 12 (2013) 30-37.
18. P. Kozyra, M. Radon, J. Datka, E. Broclawik
    „On the Nature of Spin- And Orbital-Resolved Cu⁺ -NO Charge Transfer In the Gas Phase And At Cu(I) Sites in Zeolites”
    Journal of Structural Chemistry, 23 (2012) 1349-1356.
19. E. Broclawik, J. Zalucka, P. Kozyra, M. Mitoraj, J. Datka
    „Formaldehyde Activation by Cu(I) and Ag(I) Sites in ZSM-5: ETS-NOCV Analysis of Charge Transfer Processes"
    Catalysis Today, 169 (2011) 45-51.
20. E. Broclawik, J. Zalucka, P. Kozyra, M. Mitoraj, J. Datka
    „New Insights into Charge Flow Processes and their Impact on the Activation of Ethene and Ethyne by Cu(I) and Ag(I) Sites in MFI”
    Journal of Physical Chemistry C, 114(21), 2010, 9808-9816.
21. J. Zalucka, P. Kozyra, M. Mitoraj, E. Broclawik, J. Datka
    „Cu⁺ , Ag⁺ and Na⁺ Cationic Sites in ZSM-5 Interacting with Benzene: DFT Modeling”
    Studies in Surface Science and Catalysis, 174 (2008) 709-712. Wydawnictwo: Elsevier BV.
22. P. Kozyra, J. Zalucka, M. Mitoraj, E. Broclawik, J. Datka
    „From Electron Density Flow towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling”
    Catalysis Letters, 126 (2008) 241-246.
23. J. Zalucka, P. Kozyra, M. Mitoraj, E. Broclawik, J. Datka
    „Cu⁺ , Ag⁺ and Na⁺ Cationic Sites in ZSM-5 Interacting with Benzene: DFT Modeling”
    Polish Journal of Chemistry, 82 (2008) 1801-1808.
24. E. Banach, P. Kozyra, P. Rejmak, E. Broclawik, J. Datka
    „Cobalt Cationic Sites in Ferrierites: QM/MM Modeling”
    Catalysis Today, 137 (2008) 493-497.
25. E. Kukulska-Zając, P. Kozyra, J. Datka
    „Aktywacja cząsteczek organicznych przez jony Cu⁺ w zeolitach”
    Wiadomości Chemiczne, 61 (2007) 1-52.
26. P. Kozyra, J. Datka
    „Co-adsorption NO and Organic Molecules on Cu⁺ Sites in Zeolites. Quantum Chemical DFT Calculations”
    Journal of Molecular Structure: THEOCHEM, 778 (2006) 35-40.
27. J. Datka, P. Kukulska-Zając, P. Kozyra
    „IR and TPD studies of the interaction of alkenes with Cu⁺ sites in CuNaY and CuNaX zeolites of various Cu content. The heterogeneity of Cu⁺ sites”
    Journal of Molecular Structure, 794 (2006) 261-264.
28. E. Kukulska-Zając, P. Kozyra, J. Datka
    „The Interaction of Benzene with Cu⁺ Sites in Zeolites. IR Studies and DFT Quantum Chemical Calculations”
    Applied Catalysis A, 307 (2006) 46-50.
29. P. Kozyra, I. Salla, T. Montanari, J. Datka. P. Salagre, G. Busca
    „FT-IR Study of the Adsorption of Carbon Monoxide and of Differently Hindered Nitriles on Na-Faujasites: Additional Insight on the Formation of Complex Interactions”
    Catalysis Today, 114 (2006) 188.
30. E. Broclawik, P. Rejmak, P. Kozyra, J. Datka
    „DFT Quantum Chemical Modeling of the Interaction of Alkenes with Cu⁺ Sites in Zeolites”
    Catalysis Today, 114 (2006) 162.
31. T. Montanari, P. Kozyra, I. Salla, J. Datka, P. Salagre, G. Busca
    „Properties of Sodium Ions in Zeolite Materials: FT-IR Study of the Low Temperature Adsorption of Carbon Monoxide”
    Journal of Materials Chemistry, 16 (2006), 995-1000.
32. B. Gil, P. Pietrzyk, J. Datka, P. Kozyra, Z. Sojka
    „Speciation of Cobalt in CoZSM‑5 upon Thermal Treatment”
    Studies in Surface Science and Catalysis, 158 (2005), 893.
33. P. Kozyra, E. Kukulska-Zając, J. Datka
    „The Interaction of Cu⁺ Ions in Zeolites with Adsorbed Molecules”
    Annals of the Polish Chemical Society, 2005, vol. II, 48-51.
34. J. Datka, P. Kozyra
    „TPD-IR Studies of Desorption of Various Molecules From Copper Cationic Sites in Zeolites”
    Journal of Molecular Structure, 744-747 (2005) 991-996.
35. E. Broclawik, J. Datka, P. Kozyra
    „IR Studies and DFT Quantum Chemical Calculations Concerning Interaction of Some Organic Molecules with Cu+ Sites in Zeolites”
    Comptes Rendus Chimie, 8 (2005), 491-508.
36. J. Datka, P. Kozyra, E. Kukulska-Zając, W. Kobyzewa
    „The Activation of C=O Bond in Acetone by Cu+ Cation in Zeolites. IR Studies And Quantum Chemical DFT Calculations”
    Catalysis Today, 101 (2005), 117-122.
37. J. Datka, P. Kozyra, E. Kukulska-Zając
    „IR Studies and DFT Calculations Concerning the Status of Cu⁺ Ions in CuZSM 5 and in MCM 41”
    Catalysis Today, 90 (2004), 109-114.
38. J. Datka, P. Kozyra, E. Kukulska-Zając, M. Szutiak, N. Kumar
    „The IR Studies of the Status of Cu⁺ Ions in CuZSM-5 CuBETA and in CuMCM-41”
    Studies in Surface Science and Catalysis, 154 (2004), 1655. Wydawnictwo: Elsevier BV.
39. J. Datka, E. Broclawik, P. Kozyra, E. Kukulska-Zając, D. Bartula, M. Szutiak
    „The Activation of C=C Bond in Alkenes by Cu⁺ Ions in Zeolites. IR, TPD-IR Studies and DFT Calculations”
    Studies in Surface Science and Catalysis, 154 (2004), 2151. Wydawnictwo: Elsevier BV.
40. P. Kozyra, C. Thomas, P. Da Costa, F. Baudin, J. Datka, G. Djéga-Mariadassou
    "The Reduction of NO by Hydrocarbons over Pd-Co/ZSM-5: the Components of the Catalyst and their Role in the Process”
    Studies in Surface Science and Catalysis, 154 (2004), 2509. Wydawnictwo: Elsevier BV.
41. E. Broclawik, J. Datka, B. Gil and P. Kozyra
    „Molecular Modelling of Copper Sites in ZSM-5: DFT and IR Studies on the Nature of Cu²⁺ and Cu⁺ Centres and their Interaction with NO”
    Metal Ligand Interaction in Molecular-, Nano- and Macro-Systems in Complex Environments, N. Russo, D. Salahub, E. Witko (eds), NATO Science Series (2003). Wydawnictwo: Springer.
42. J. Datka, P. Kozyra
    „Heterogeneity of Cu⁺ in CuZSM-5, TPD-IR Studies of CO Desorption”
    Studies in Surface Science and Catalysis, 142 (2002) 445.
43. E. Brocławik, J. Datka, B. Gil and P. Kozyra
    „DFT and IR Studies on Copper Sites in CuZSM-5 Structure Redox Conditions – deNOx Activity Relationship”
    Studies in Surface Science and Catalysis, 142 (2002), 1971-1977.
44. E. Brocławik, J. Datka, B. Gil and P. Kozyra
    „Nature of Copper Active Sites in CuZSM-5 Theory and Experiment”
    International Journal of Molecular Sciences, 3 (2002) 435.
45. E. Broclawik, J. Datka, B. Gil, P. Kozyra
    „Why Cu⁺ In ZSM 5 Framework Is Active In Denox Reaction - Quantum Chemical Calculations and IR Studies”
    Catalysis Today, 75 (2002) 353.
46. S. Witkowski, P. Kozyra, Z. Sojka, J. Datka, C. Thomas, G. Djéga‑Mariadassou
    „TPD and TPSR Studies of NO by Means of Propene over Co/ and Cu/ZSM-5”
    Polish Journal of Environmental Studies, 10, Suppl. II (2001), 46-49.
47. E. Broclawik, J. Datka, B. Gil, P. Kozyra
    „Properties of Cu²⁺ and Cu⁺ cations in MFI framework: DFT and IR studies”
    Studies in Surface Science and Catalysis, vol. 135 (2001), A15 P13. (CD edition)
48. E. Broclawik, J. Datka, B. Gil, W. Piskorz, P. Kozyra
    „Combined Experimental and Theoretical Study on Exchanged Cations in ZSM-5: Activity in deNOx Processes”
    Polish Journal of Environmental Studies, 9, Suppl. I (2000), 11-15.
49. E. Broclawik, J. Datka, B. Gil, W Piskorz, P. Kozyra
    „The Interaction of CO, N₂ and NO with Cu Cations in ZSM-5: Quantum Chemical Description and IR Study”
    Topics in Catalysis, 11/12 (2000), 335.
50. E. Broclawik, J. Datka, B. Gil, P. Kozyra
    „T-O-T Skeletal Vibration in CuZSM-5 Zeolite: IR Study and Quantum Chemical Modeling”
    Physical Chemistry Chemical Physics, 2 (2000), 401.