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Listar por autor "Pulido Junquera, Maria Angeles"

Mostrando ítems 1-8 de 8

Aerobic epoxidation of propene over silver (111) and (100) facet catalysts

Pulido Junquera, Maria Angeles; Concepción Heydorn, Patricia; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Academic PressElsevier, 2012-08)

Catalytic performance of single-crystal Ag(100) and Ag(111) catalysts for propene oxidation has been investigated by means of Raman spectroscopy and mass spectrometry, and the energy profile has been obtained at the DFT-D ...
Combined Experimental and Theoretical Investigations of Heterogeneous Dual Cation Sites in Cu,M-FER Zeolites

Bulanek, Roman; Frolich, Karel; Cicmanec, Pavel; Nachtigallova, Dana; Pulido Junquera, Maria Angeles; Nachtigall, Petr (American Chemical Society, 2011)

Carbon monoxide is frequently used as a probe molecule for characterization of adsorption sites in zeolites by means of infrared (IR) spectroscopy. IR spectra of carbonyl species in zeolites are usually understood within ...
Effect of the C-alpha substitution on the ketonic decarboxylation of carboxylic acids over m-ZrO2: the role of entropy

Oliver-Tomás, Borja; Gonell-Gómez, Francisco; Pulido, Angeles; Renz, Michael; Boronat Zaragoza, Mercedes (Royal Society of Chemistry, 2016)

[EN] The kinetics of the ketonic decarboxylation of linear and branched carboxylic acids over m-ZrO2 as a catalyst has been investigated. The same apparent activation energy is experimentally determined for the ketonic ...
Estudio computacional de las Si, Ge, F-zeolitas

Pulido Junquera, Maria Angeles (Universitat Politècnica de València, 2008-05-06)

En el presente trabajo se estudia el papel de las moléculas orgánicas, de los átomos de Ge y de los aniones fluoruro, F-, en la síntesis de materiales zeolíticos mediante el uso de técnicas computacionales basadas en ...
Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation

Otero Arean, C.; Turnes Palomino, G.; Llop Carayol, M. R.; Pulido Junquera, Maria Angeles; Rubes, M.; Bludsky, O.; Nachtigall, P. (Elsevier, 2009-07-28)

[EN] Adsorption of H(2) on the zeolite Ca-A was investigated by a combination of variable temperature IR spectroscopy and calculations at the periodic DFT level. Calculations showed that adsorption complexes can be formed ...
Ketonic decarboxylation reaction mechanism: A combined experimental and DFT study

Pulido Junquera, Maria Angeles; Oliver Tomás, Borja; Renz, Michael; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Wiley-VCH Verlag, 2013)

The ketonic decarboxylation of carboxylic acids has been carried out experimentally and studied theoretically by DFT calculations. In the experiments, monoclinic zirconia was identified as a good catalyst, giving high ...
Propene epoxidation with H2/H2O/O-2 mixtures over gold atoms supported on defective graphene: A theoretical study

Pulido, Angeles; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2012-09-13)

[EN] The mechanism of propene epoxidation by H-2/H2O/O-2 mixtures catalyzed by gold atoms supported on defective graphene has been investigated by means of periodic density functional theory (DFT) calculations. The fact ...
Rigid/Flexible Organic Structure Directing Agents for Directing the Synthesis of Multipore Zeolites: A Computational Approach

Pulido, Angeles; Moliner Marin, Manuel; Corma Canós, Avelino (American Chemical Society, 2015-04-09)

[EN] The preferential crystallization of pure silica ITQ-39 and MFI zeolites using SDAEt and SDAPr, respectively, as organic structure directing agents (SDAs) is investigated here by theoretical methods using a periodic ...

Mostrando ítems 1-8 de 8

Listar por autor "Pulido Junquera, Maria Angeles"

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Listar por autor "Pulido Junquera, Maria Angeles"