Multiscale exploration of alcohol to hydrocarbon transformation in zeolite channels: from active site modelling to continuous process simulation
2016/23/B/ST4/00088
Keywords
Descriptors
- ST4_15: Chemia teoretyczna i obliczeniowa
- ST4_12: Kataliza
- ST5_6: Materiały porowate
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Uniwersytet Jagielloński, Wydział Chemii
Voivodeship: małopolskie
Principal investigator (from the host institution)
dr hab. Witold Stanisław Piskorz
Number of co-investigators in the project: 6
Call
OPUS 12 – announced on 2016-09-15
- Amount awarded
- 883 599 PLN
- Project start date
- 2017-07-14
- Project end date
- 2021-07-13
- Project duration
- 48 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]
- Drobny sprzęt optyczny IR, jak laser He-Ne, źródło IR, elementy optyczne interferometru i t.p.. Cost: 10 000 PLN
- Działo elektronowe emisji polowej FEG do posiadanego mikroskopu elektronowego. Cost: 55 000 PLN
- Elementy sterowania do przystawki DRIFT. Cost: 10 000 PLN
- Generator arbitralny.
- Komputer stacjonarny. Cost: 8 000 PLN
- Komputer typu laptop. Cost: 6 000 PLN
- Licencja programu VASP. Cost: 8 370 PLN
- Licencja programu do obliczeń kwantowochemicznych ciała stałego Crystal12. Cost: 5 400 PLN
- Oscyloskop z analizatorem wielokanałowym.
- Piec laboratoryjny. Cost: 9 500 PLN
- Pompa próżniowa z akcesoriami. Cost: 50 000 PLN
- Przystawka DRIFT do spektrometru FTIR. Cost: 40 000 PLN
- Reaktor wysokociśnieniowy. Cost: 46 000 PLN
- Serwer kasetowy typu blade z pięcioma wieloprocesorowy mi, wielordzeniowymi modułami obliczeniowymi - rozbudowa istniejącego klastera obliczeniowego. Cost: 242 PLN
- Zasilacz bezprzerwowy. Cost: 15 000 PLN
- spektrometr FTIR.
Information in the final report
Publication in academic press/journals (3)
-
Multiscale exploration of hydrocarbons adsorption and hopping through the ZSM-5 channels - from Monte Carlo modelling to experiment
- Authors:
- Maciej Strzempek, Karolina Tarach, Kinga Góra-Marek, Fernando Rey, Miguel Palomino, Susana Valencia, Witold Piskorz*
- Academic press:
- Physical Chemistry Chemical Physics (year: 2021, volume: 23, pages: 2981--2990), Publisher: the Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/d0cp05128d – link to the publication
-
Toward the Mechanism of o-Xylene Isomerization in Selected Zeolites of Different Si/Al Ratio and Channel Size – Experiment Corroborated by Periodic DFT+D Simulations
- Authors:
- Gabriela Jajko, Karolina Tarach, Kinga Góra-Marek, Paweł Kozyra, Witold Piskorz*
- Academic press:
- Journal of Physical Chemistry C (year: 2021, volume: 125, pages: 10334−10348), Publisher: American Chemical Society
- Status:
- Published
- DOI:
- 10.1021/acs.jpcc.1c01307 – link to the publication
-
Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
- Authors:
- Gabriela Jajko, Paweł Kozyra, Maciej Strzempek, Paulina Indyka, Marcin Zając, Stefan Witkowski, Witold Piskorz*
- Academic press:
- Molecules (year: 2021, volume: 26, pages: 3566), Publisher: MDPI
- Status:
- Published
- DOI:
- 10.3390/molecules26123566 – link to the publication
Book publications / chapters in book publications (1)
-
Catalytic Properties of Selected Transition Metal Oxides—Computational Studies
- Authors:
- Witold Piskorz*, Filip Zasada
- Book:
- Transition Metals in Coordination Environments (year: 2019, volume: 29, pages: 345-408), Publisher: Springer Nature Switzerland AG
- Status:
- Published