Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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From the oxide precursor to the active site - theoretical investigations of the mechanism of ethylene polymerization over the Phillips catalyst

2015/19/N/ST4/00007

Keywords:

Phillips catalyst ethylene polymerization density functional theory DFT reaction pathways chromium silica

Descriptors:

  • ST4_14: Catalysis
  • ST4_15: Colloid chemistry
  • ST5_18:

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Politechnika Krakowska im. Tadeusza Kościuszki, Wydział Inżynierii i Technologii Chemicznej

woj. małopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

Maciej Gierada 

Number of co-investigators in the project: 2

Call: PRELUDIUM 10 - announced on 2015-09-15

Amount awarded: 100 000 PLN

Project start date (Y-m-d): 2016-07-18

Project end date (Y-m-d): 2018-07-17

Project duration:: 24 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Serwer obliczeniowy (28 000 PLN)

Information in the final report

  • Publication in academic press/journals (6)
  • Articles in post-conference publications (15)
  1. Teoretyczne Badania Katalizatora CrOx/SiO2
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Academic press:
    Wiadomości Chemiczne (rok: 2019, tom: 73 1,2, strony: 97--114), Wydawca: Uniwersytet Wrocławski
    Status:
    Published
    DOI:
    brak - link to the publication
  2. Active sites formation and their transformations during ethylene polymerization by the Phillips CrOx/SiO2 catalyst
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Academic press:
    Journal of Catalysis (rok: 2017, tom: 352, strony: 314-328), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jcat.2017.05.025 - link to the publication
  3. Characterization of Amorphous Silica Based Catalysts Using DFT Computational Methods
    Authors:
    Frederik Tielens, Maciej Gierada, Jarosław Handzlik, Monica Calatayud
    Academic press:
    Catalysis Today (rok: 2019, ), Wydawca: Elsevier
    Status:
    Accepted for publication
    DOI:
    10.1016/j.cattod.2019.03.062 - link to the publication
  4. Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface
    Authors:
    Maciej Gierada, Frank De Proft, Marialore Sulpizi, Frederik Tielens
    Academic press:
    The Journal of Physical Chemistry C (rok: 2019, tom: 123, strony: 17343-17352), Wydawca: ACS
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.9b04137 - link to the publication
  5. Hydration in silica based mesoporous materials: a DFT model
    Authors:
    Maciej Gierada, Ivan Petit, Jarosław Handzlik, Frederik Tielens
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2016, tom: 18, strony: 32962-32972), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c6cp05460a - link to the publication
  6. Computational insights into reduction of the Phillips CrOx/SiO2 catalyst by ethylene and CO
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Academic press:
    Journal of Catalysis (rok: 2018, tom: 359, strony: 261-271), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jcat.2018.01.014 - link to the publication
  1. Computational insights into induction period of ethylene polymerization by the CrOx/SiO2 (Phillips) catalyst
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017) (rok: 2017, ), Wydawca: World Association of Theoretical and Computational Chemists
    Data:
    konferencja 27 VIII - 1 IX
    Status:
    Published
  2. Struktura i właściwości redox monomerycznych i dimerycznych form tlenkowych układu CrOx/SiO2 – badania DFT
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    III Ogólnopolskie Forum Chemii Nieorganicznej (rok: 2016, ), Wydawca: Wydawnictwo"ATTYKA" 31-353 Kraków ul.Władysława Żeleńskiego 29
    Data:
    konferencja 7-9 XII
    Status:
    Published
  3. Computational insights into mechanism of ethylene polymerization over the Phillips CrOx/SiO2 catalyst
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    International Workshop on Functional Nanoporous Materials FuNaM" (rok: 2016, ), Wydawca: Uniwersytet Jagielloński
    Data:
    konferencja 13-14 X
    Status:
    Published
  4. Computational insights into reactivity of the Phillips CrOx/SiO2 catalyst – role of amorphous silica model
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    11th European Conferences on Theoretical and Computational Chemistry (rok: 2017, ), Wydawca: European Chemical Sciences
    Data:
    konferencja 4-7 IX
    Status:
    Published
  5. Modelling of CrOx/SiO2 and WOx/SiO2 catalysts - formation of active sites for ethylene polymerization and propene metathesis
    Authors:
    Maciej Gierada, Frederik Tielens, Ivan Petit, Jarosław Handzlik
    Conference:
    International Conference on Theoretical Aspects of Catalysis (ICTAC 17) (rok: 2018, ), Wydawca: University of California Los Angeles (UCLA)
    Data:
    konferencja 24-28 VI
    Status:
    Published
  6. Towards better understanding of ethylene polymerization over the Phillips CrOx/SiO2 catalyst
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    XLIX Polish Annual conference on catalysis (rok: 2017, ), Wydawca: Instytut Katalizy i Fizykochemii Powierzchni Polskiej Akademii Nauk im. Jerzego Habera PAN
    Data:
    konferencja 15-17 III
    Status:
    Published
  7. Computational insights into reactivity of the supported CrOx/SiO2 (Phillips) catalyst towards ethylene
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    17th International Conference on Density Functional Theory and its Applications (rok: 2017, ), Wydawca: KTH Royal Institute of Technology in Stockholm
    Data:
    konferencja 21-25 VIII
    Status:
    Published
  8. Insights Into Mechanism Of Ethylene Polymerization By Supported CrOx/SiO2 Catalyst
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    Current Trends in Theoretical Chemistry VII (rok: 2016, ), Wydawca: Uniwersytet Jagielloński
    Data:
    konferencja 4-8 IX
    Status:
    Published
  9. Realistic and calculable DFT models of the MCM-41 mesoporous silica
    Authors:
    Maciej Gierada, Ivan Petit, Frederik Tielens, Jarosław Handzlik
    Conference:
    Konferencja Użytkowników Komputerów Dużej Mocy 2017 (KU KDM'17) (rok: 2017, ), Wydawca: Academic Computer Centre CYFRONET AGH (ACC CYFRONET AGH)
    Data:
    konferencja 8-10 III
    Status:
    Published
  10. Modelling of mesoporous amorphous silica – the case of the MCM-41
    Authors:
    Maciej Gierada, Ivan Petit, Jarosław Handzlik, Frederik Tielens
    Conference:
    6th TCCM workshop (rok: 2017, ), Wydawca: La Sociedad Catalana de Química
    Data:
    konferencja 8 IX
    Status:
    Published
  11. Representative and calculable DFT models of the mesoporous silicas
    Authors:
    Maciej Gierada
    Conference:
    Current and Future Perspectives of Chemical Modelling in Astrophysics (rok: 2017, ), Wydawca: University of Hamburg
    Data:
    konferencja 17-19 VII
    Status:
    Published
  12. Theoretical aspects of ethylene polymerization by the supported (CrOx/SiO2) Phillips catalyst
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    Cracow Grid Workshop (CGW) '16 (rok: 2016, ), Wydawca: Academic Computer Centre CYFRONET AGH (ACC CYFRONET AGH)
    Data:
    konferencja 24-26 X
    Status:
    Published
  13. Towards realistic DFT model of the MCM-41 mesoporous silica
    Authors:
    Maciej Gierada, Ivan Petit, Frederik Tielens, Jarosław Handzlik
    Conference:
    XXI Zeolilte Forum (rok: 2017, ), Wydawca: Polish Zeolite Association
    Data:
    konferencja 7-11 II
    Status:
    Published
  14. Reduction of the Phillips CrOx/SiO2 Catalyst By Ethylene
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    International Conference on Catalysis and Surface Chemistry 2018/Ogólnopolskie Kolokwium Katalityczne OKK XV (Polish Annual Conference on Catalysis) (rok: 2018, ), Wydawca: Instytut Katalizy i Fizykochemii Powierzchni Polskiej Akademii Nauk im. Jerzego Habera PAN
    Data:
    konferencja 18-23 III
    Status:
    Published
  15. Theoretical studies on reaction mechanism of ethylene polymerization over the Phillips CrOx/SiO2 catalyst
    Authors:
    Maciej Gierada, Jarosław Handzlik
    Conference:
    59 Zjazd Naukowy Polskiego Towarzystwa Chemicznego (rok: 2016, ), Wydawca: Polskie Towarzystwo Chemiczne
    Data:
    konferencja 19-23 IX
    Status:
    Published

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