About: 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

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Description	Periodic DFT molecular dynamics and FTIR spectroscopy were used to investigate the cationic sites of ferrierite exchanged with Co(II) and Cu(II) and their complexes with NO. Particular attention was paid to the effect of the Al siting in sixmembered rings forming the cationic sites on the structure of these sites and the corresponding binding energies of Me(II) (Me = Co and Cu). Our calculations show that both the cations upon binding to cationic sites induce a rearrangement of the local structure of the zeolite framework. The rearrangement is significant for the α and β-2 sites while it is minor for the β-1 site. Comparison of the observed and theoretical NO stretching frequencies of ferrierite Co(II) and Cu(II) complexes with a NO molecule permitted the assignment of IR bands to the individual types of cationic sites. For NO-Coferrierite, the IR bands found at 1956, 1941, and 1935 cm1 can be assigned to NO-Co complexes with Co(II) located in the α, β-1, and β-2 sites, respectively. Similarly for NO-Cu-ferrierite, the frequencies of 1864, 1912, 1904, and 1892 cm1 belong to NOCu complexes having Cu(II) accommodated in the α, β-1, β-2 (conformer 1), and β-2 (conformer 2) sites, respectively. The calculated adsorption energies are systematically higher for Co(II) than for Cu(II) for all the three sites and are in the order α > β-2 > β-1 for both the cations. Our computational results further reveal that upon binding Me(II) both the local structure of the zeolite framework as well as the binding energies of Me(II) strongly depend on the Al siting in the rings forming the cationic sites. The calculated relative binding energies of Me(II) are in the order β-1 > β-2 > α for both the cations. The general tendency of Me(II) accommodated in a cationic site to react is inversely proportional to the corresponding binding energies. Periodic DFT molecular dynamics and FTIR spectroscopy were used to investigate the cationic sites of ferrierite exchanged with Co(II) and Cu(II) and their complexes with NO. Particular attention was paid to the effect of the Al siting in sixmembered rings forming the cationic sites on the structure of these sites and the corresponding binding energies of Me(II) (Me = Co and Cu). Our calculations show that both the cations upon binding to cationic sites induce a rearrangement of the local structure of the zeolite framework. The rearrangement is significant for the α and β-2 sites while it is minor for the β-1 site. Comparison of the observed and theoretical NO stretching frequencies of ferrierite Co(II) and Cu(II) complexes with a NO molecule permitted the assignment of IR bands to the individual types of cationic sites. For NO-Coferrierite, the IR bands found at 1956, 1941, and 1935 cm1 can be assigned to NO-Co complexes with Co(II) located in the α, β-1, and β-2 sites, respectively. Similarly for NO-Cu-ferrierite, the frequencies of 1864, 1912, 1904, and 1892 cm1 belong to NOCu complexes having Cu(II) accommodated in the α, β-1, β-2 (conformer 1), and β-2 (conformer 2) sites, respectively. The calculated adsorption energies are systematically higher for Co(II) than for Cu(II) for all the three sites and are in the order α > β-2 > β-1 for both the cations. Our computational results further reveal that upon binding Me(II) both the local structure of the zeolite framework as well as the binding energies of Me(II) strongly depend on the Al siting in the rings forming the cationic sites. The calculated relative binding energies of Me(II) are in the order β-1 > β-2 > α for both the cations. The general tendency of Me(II) accommodated in a cationic site to react is inversely proportional to the corresponding binding energies. (en)
Title	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 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 (en)
skos:prefLabel	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 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 (en)
skos:notation	RIV/61388955:_____/13:00389995!RIV14-GA0-61388955
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA203/09/1627), P(IAA400400812)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Sobalík, Zdeněk Sklenák, Štěpán Sazama, Petr Jirglová, Hana Andrikopoulos, Prokopis C. Whittleton, Sarah R.
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	71782
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/13:00389995
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	SELECTIVE CATALYTIC-REDUCTION; HIGH-RESOLUTION AL-27; DENSITY-FUNCTIONAL THEORY (en)
http://linked.open.../riv/klicoveSlovo	HIGH-RESOLUTION AL-27 SELECTIVE CATALYTIC-REDUCTION DENSITY-FUNCTIONAL THEORY
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[4A2BC7BCDDF0]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry C
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	6 (xsd:int)
http://linked.open...cetTvurcuVysledku	9 (xsd:int)
http://linked.open...vavai/riv/projekt	Study of the dynamics of active sites of crystalline nanoporous alumosilicates employing molecular modeling Quantum chemistry investigation of inorganic crystalline micro- and mesoporous catalytic systems
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	117
http://linked.open...iv/tvurceVysledku	Sazama, Petr Sobalík, Zdeněk Sklenák, Štěpán Jirglová, Hana Andrikopoulos, Prokopis C. Benco, L. Bucko, T. Hafner, J. Whittleton, Sarah R.
http://linked.open...ain/vavai/riv/wos	000318211800031
issn	1932-7447
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp310236d

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