Search results
- 1.0389995 - ÚFCH JH 2014 RIV US eng J - Journal Article
Sklenák, Štěpán - Andrikopoulos, Prokopis C. - Whittleton, Sarah R. - Jirglová, Hana - Sazama, Petr - Benco, L. - Bucko, T. - Hafner, J. - Sobalík, Zdeněk
Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study.
Journal of Physical Chemistry C. Roč. 117, č. 8 (2013), s. 3958-3968. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA AV ČR IAA400400812; GA ČR GA203/09/1627
Institutional support: RVO:61388955
Keywords : SELECTIVE CATALYTIC-REDUCTION * HIGH-RESOLUTION AL-27 * DENSITY-FUNCTIONAL THEORY
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.835, year: 2013
Permanent Link: http://hdl.handle.net/11104/0230254 - 2.0345231 - ÚFCH JH 2011 RIV US eng J - Journal Article
Sklenák, Štěpán - Andrikopoulos, Prokopis C. - Boekfa, Bundet - Jansang, Bavornpon - Nováková, Jana - Benco, L. - Bucko, T. - Hafner, J. - Dědeček, Jiří - Sobalík, Zdeněk
N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study.
Journal of Catalysis. Roč. 272, č. 2 (2010), s. 262-274. ISSN 0021-9517. E-ISSN 1090-2694
R&D Projects: GA AV ČR IAA400400812; GA AV ČR IAA400400908; GA AV ČR IAA400400904; GA ČR GA203/09/1627; GA AV ČR KAN100400702
Institutional research plan: CEZ:AV0Z40400503
Keywords : N2O decomposition * Fe in ferrierite * Fe in ZSM-5
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.415, year: 2010
Permanent Link: http://hdl.handle.net/11104/0186547 - 3.0084560 - ÚFCH JH 2008 RIV US eng J - Journal Article
Benco, L. - Bucko, T. - Grybos, R. - Hafner, J. - Sobalík, Zdeněk - Dědeček, Jiří - Sklenák, Štěpán - Hrušák, Jan
Multiple Adsorption of NO on Fe2+ Cations in the .alpha.- and .beta.-Positions of Ferrierite: An Experimental and Density Functional Study.
[Vícenásobná adsorpce NO na Fe2+ kationech v .alpha. a .beta. polohách ferrieritu: Experimentální a DFT studium.]
Journal of Physical Chemistry C. Roč. 111, č. 26 (2007), s. 9393-9402. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA AV ČR 1ET400400413
Grant - others:Astrian Science Fund(AT) P17020-PHYS
Institutional research plan: CEZ:AV0Z40400503
Source of funding: V - Other public resources
Keywords : NO decomposition * density functional theory * ferrierite
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0147292 - 4.0081283 - ÚFCH JH 2007 RIV US eng J - Journal Article
Benco, L. - Bucko, T. - Grybos, R. - Hafner, J. - Sobalík, Zdeněk - Dědeček, Jiří - Hrušák, Jan
Adsorption of NO in Fe2+-Exchanged Ferrierite. A Density Functional Theory Study.
[Adsorpce NO ferrieritu vyměněného ionty železa za použití DFT studie.]
Journal of Physical Chemistry C. Roč. 111, č. 2 (2007), s. 586-595. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA AV ČR 1ET400400413
Grant - others:Austrian Science Fund(AT) P17020-PHYS
Institutional research plan: CEZ:AV0Z40400503
Keywords : initio molecular dynamics * total energy calculation * augmented-wave method * N2O decomposition
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0145206 - 5.0023554 - ÚOCHB 2006 RIV US eng J - Journal Article
Bludský, Ota - Šilhan, Martin - Nachtigall, Petr - Bucko, T. - Benco, L. - Hafner, J.
Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study.
[Studium interakce CO s aktivními centry (Cu) v zeolitech: periodický a hybridní QM/IPF přístup.]
Journal of Physical Chemistry. B. Roč. 109, - (2005), s. 9631-9638. ISSN 1089-5647
R&D Projects: GA MŠMT(CZ) LC512
Grant - others:Austrian Science Funds(AT) Pl 7020
Institutional research plan: CEZ:AV0Z4055905
Keywords : Cu-exchanged zeolites * carbon-monoxide
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.679, year: 2003
Permanent Link: http://hdl.handle.net/11104/0112180