Properties of chromium(VI), molybdenum(VI) and tungsten(VI) monomeric oxo species on amorphous silica and Al-modified silica from periodic DFT simulations.
2011/03/B/ST4/01223
Keywords
Descriptors
- ST4_15: Chemia teoretyczna i obliczeniowa
- ST4_5: Chemia i fizykochemia powierzchni
- ST4_12: Kataliza
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Instytut Katalizy i Fizykochemii Powierzchni im. Jerzego Habera PAN
Voivodeship: małopolskie
Principal investigator (from the host institution)
Number of co-investigators in the project: 2
Call
OPUS 2 – announced on 2011-09-15
- Amount awarded
- 211 740 PLN
- Project start date
- 2012-08-21
- Project end date
- 2014-08-20
- Project duration
- 24 months (the same as in the proposal)
- Project status
- Project settled
Equipment purchased [PL]
- Serwery Single Blade. Cost: 30 000 PLN
Information in the final report
Publication in academic press/journals (2)
-
Characterization of tungsten monomeric oxide species supported on hydroxylated silica; a DFT study
- Authors:
- Hazar Guesmi, Robert Grybos, Jarosław Handzlik and Frederik Tielens
- Academic press:
- RSC Advances (year: 2016, volume: 6, pages: 39424-39432), Publisher: The Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/c6ra05395e – link to the publication
-
Characterization of molybdenum monomeric oxide species supported on hydroxylated silica: a DFT study
- Authors:
- Hazar Guesmi, Robert Grybos, Jarosław Handzlik, Frederik Tielens
- Academic press:
- Physical Chemistry Chemical Physics (year: 2014, volume: 16, pages: 18253-18260), Publisher: Royal Society of Chemistry
- Status:
- Published
- DOI:
- 10.1039/c4cp02296c – link to the publication