Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Carolina Edith Zubieta"'
Publikováno v:
Topics in Catalysis. 62:908-917
Using the density functional theory, the mechanism of the water–gas shift reaction has been investigated employing a model catalyst formed by a Au5 cluster supported on the Fe-terminated (0001) face of hematite (α-Fe2O3), to better understand the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d548f867704781404a7c718bdbf8978c
https://doi.org/10.1007/s11244-019-01174-1
https://doi.org/10.1007/s11244-019-01174-1
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
A systematic theoretical study of the consecutive hydrogenation reactions of the CO molecule for the methanol synthesis catalyzed by different oxides of Zn, Ce and Ga is reported in this work. First, the CO hydrogenation with the formation of formyl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df6dbe44019f2ee97fa1ad781a200761
https://doi.org/10.1016/j.apsusc.2017.12.104
https://doi.org/10.1016/j.apsusc.2017.12.104
The sticking of H atoms onto dust grains and large hydrocarbon molecules has received considerable attention because it is thought to govern the formation of H2 and other H-containing molecules in the interstellar medium. Using the density functional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8cfe742889cd580e7dc4fc4748a5bdf
http://xlink.rsc.org/?DOI=C9CP02329A
http://xlink.rsc.org/?DOI=C9CP02329A
Autor:
Ricardo Ferullo, Silvia A. Fuente, Patricia Gabriela Belelli, Carolina Edith Zubieta, Leandro Fortunato
The dissociative adsorption of water on a model catalyst formed by a Au5 cluster attached to the Fe-terminated (0001) surface of hematite (α-Fe2O3) was investigated within the density functional theory including an on-site Coulomb term (DFT + U). A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25c616d6a5903eabe62572ab6398b616
https://www.sciencedirect.com/science/article/pii/S2468823117306521
https://www.sciencedirect.com/science/article/pii/S2468823117306521
Publikováno v:
Applied Surface Science. 314:558-563
Adsorption of SO2 on fully hydrated and partially dehydrated (1 1 0) surface of goethite (α-FeOOH) has been investigated using density functional theory (DFT) and periodic conditions. Different degrees of dehydration were modeled by eliminating one
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40f8c3e8e4c08afdd3003f1053793171
https://doi.org/10.1016/j.apsusc.2014.06.147
https://doi.org/10.1016/j.apsusc.2014.06.147
Publikováno v:
Computational and Theoretical Chemistry. 1009:1-7
The reactivity of the NO molecule with peroxo groups (O2/2-) present on Ba6O6 particles are studied using the density functional theory (DFT). Bulk-like and hexagonal structures were considered. The surface peroxo groups were modeled by adding an oxy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f0c13222450e7c3d54aed3c9b1e95ce
https://doi.org/10.1016/j.comptc.2012.12.026
https://doi.org/10.1016/j.comptc.2012.12.026
Autor:
Leandro Fortunato, Silvia A. Fuente, Ricardo Ferullo, Carolina Edith Zubieta, Patricia Gabriela Belelli
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
We report a density functional theory (DFT) investigation on the interaction of tiny Aun (n = 1–5) clusters with the bare and hydroxylated (110) surfaces of goethite (α-FeOOH). Both adsorption and atom-by-atom nucleation processes were modeled. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da2c4a7e4246a5d274ed87c89c29d5fb
https://www.sciencedirect.com/science/article/pii/S0169433216314386
https://www.sciencedirect.com/science/article/pii/S0169433216314386
Publikováno v:
Powder Technology. 212:410-417
TiO2 was synthesized by a reverse microemulsion route. By using different water contents in the reverse microemulsion, we obtained three different materials named R=10, R=20 and R=30. The reverse microemulsion synthesis has the advantage that the kin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d271bb07e04bb145c1e4bb91f389dbfc
https://doi.org/10.1016/j.powtec.2011.06.017
https://doi.org/10.1016/j.powtec.2011.06.017
Autor:
Pablo C. Schulz, I. López Corral, Paula V. Messina, Estefania German, Mariana Dennehy, Alfredo Juan, Carolina Edith Zubieta
Publikováno v:
Colloids and Surfaces A: Physicochemical and Engineering Aspects. 386:71-78
The adsorption and photodegradation of acridine orange (AO) and acriflavine (AF) on two titania crystalline phases, anatase and rutile were experimentally studied and compared with results of a computational simulation. The adsorption capacity of rut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2baa5eda56d2afeb4c867d0069d188ca
https://doi.org/10.1016/j.colsurfa.2011.06.030
https://doi.org/10.1016/j.colsurfa.2011.06.030
Autor:
Olga Inés Pieroni, Pablo C. Schulz, Paula V. Messina, Mariana Dennehy, Carina Vanesa Luengo, Carolina Edith Zubieta
Publikováno v:
Journal of Hazardous Materials. 152:765-777
In this work, the aim was to evaluate the remotion (adsorption plus degradation) of two reactive dyes, Methylene Blue (MB) and Benzopurpurin (BP), from aqueous solutions by the utilization of TiO2-chitosan microporous materials. Two different TiO2-ch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a005f8b9ce56f6617cd02281e4a5b4b6
https://doi.org/10.1016/j.jhazmat.2007.07.043
https://doi.org/10.1016/j.jhazmat.2007.07.043