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Listar por palabra clave "DFT"

Mostrando ítems 21-34 de 34

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Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Caratelli, Chiara; Hajek, J.; García Cirujano, Francisco; Warroquier, M.; Llabrés i Xamena, Francesc Xavier; Van Speybroeck, Veronique (Elsevier, 2017)

[EN] Zirconium terephthalate UiO-66 type metal organic frameworks (MOFs) are known to be highly active, stable and reusable catalysts for the esterification of carboxylic acids with alcohols. Moreover, when defects are ...
Partially oxidized gold nanoparticles: a catalytic base-free system for the aerobic homocoupling of alkynes

Boronat Zaragoza, Mercedes; Laursen, Siris Odin; Leyva Perez, Antonio; Oliver Meseguer, Judit; Cómbita Merchán, Diego Fernando; Corma Canós, Avelino (Elsevier, 2014-06)

The mechanism of alkyne homocoupling over gold nanoparticles and clusters, isolated and supported on CeO2, has been theoretically investigated by means of periodic DFT calculations. The theoretical study indicates that ...
Quantum chemistry molecular modeling for radio-frequency and microwave- frequency thermo-upconversion heating of metal oxides of NiO and Fe2O3

Yanagida, Shozo; Matsumura, Takeko (Editorial Universitat Politècnica de València, 2019-10-15)

[EN] Under irradiance of 1kW-MW, nickel oxide (Ni(II)O, 25 gr)) can heat up to 1,300°C in 6 min, while ferric oxide (Fe(III)2O3, 25gr) up to 88°C in 30 min. Since Ni(II) and Fe(III) have unpaired electron (spin) of respective ...
Rhodium Single-Atom Catalyst Design through Oxide Support Modulation for Selective Gas-Phase Ethylene Hydroformylation

Garcia-Farpon, Marcos; Henao-Sierra, Wilson Albeiro; Plessow, Philipp N.; Andres-Marcos, Eva; Arenal, Raúl; Marini, Carlo; Agostini, Giovanni; Studt, Felix; Prieto González, Gonzalo (John Wiley & Sons, 2023-01-02)

[EN] A frontier challenge in single-atom (SA) catalysis is the design of fully inorganic sites capable of emulating the high reaction selectivity traditionally exclusive of organometallic counterparts in homogeneous ...
Selective Introduction of Acid Sites in Different Confined Positions in ZSM-5 and Its Catalytic Implications

Li, Chengeng; Vidal Moya, José Alejandro; Miguel, Pablo J.; Dedecek, Jiri; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2018-08)

[EN] Controlling the location of acid sites in zeolites can have a great effect on catalysis. In this work we face the objective of directing the location of AI into the 10R channels of ZSM-5 by taking advantage of the ...
SIESTA-SIPs: Massively parallel spectrum-slicing eigensolver for an ab initio molecular dynamics package

Keçeli, Murat; Corsetti, Fabiano; Campos, Carmen; Roman, Jose E.; Zhang, Hong; Vazquez-Mayagoitia, Alvaro; Zapol, Peter; Wagner, Albert F. (John Wiley & Sons, 2018)

[EN] Integration of Shift-and-Invert Parallel Spectral Transformation (SIPs) eigensolver (as implemented in the SLEPc library) into an ab initio molecular dynamics package, SIESTA, is described. The effectiveness of the ...
Spectroscopic Evidence and Density Functional Theory (DFT) Analysis of Low-Temperature Oxidation of Cu+ to Cu2+NOx in Cu-CHA Catalysts: Implications for the SCR-NOx Reaction Mechanism

Moreno-González, Marta; Millán-Cabrera, Reisel; Concepción Heydorn, Patricia; Blasco Lanzuela, Teresa; Boronat Zaragoza, Mercedes (American Chemical Society, 2019-04-05)

[EN] Despite the intense investigation on the NH3-SCR-NOx reaction mechanism catalyzed by small pore Cu-CHA zeolites, neither the rate-determining step of the process nor the exact nature of the active sites under reaction ...
The acid-base and redox reactivity of CeO2 nanoparticles: Influence of the Hubbard U term in DFT plus U studies

Boronat Zaragoza, Mercedes; López Auséns, Javier Tirso; Corma Canós, Avelino (Elsevier, 2016)

[EN] The interaction of small molecules with acid-base and redox centers in small Ce21O42 nanoparticles has been theoretically investigated using the DFT + U approach with the PW91 functional and U = 0.2 and 4 eV, in order ...
The Limits of the Confinement Effect Associated to Cage Topology on the Control of the MTO Selectivity

Ferri-Vicedo, Pau; Li, Chengeng; Paris, Cecilia; Rodríguez-Fernández, Aida; Moliner Marin, Manuel; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (John Wiley & Sons, 2021-03-19)

[EN] The light olefin product distribution of the methanol-to-olefin (MTO) reaction catalyzed by acid zeolites and zeotypes depends on the nature of the entrapped hydrocarbon pool species that act as co-catalysts. The ...
The role of formic acid/formate equilibria in the oxidation of formic acid on Pt(111)

Busó-Rogero, Carlos; Ferre-Vilaplana, Adolfo; Herrero, Enrique; Feliu, Juan M. (Elsevier, 2019-01)

[EN] The formic acid oxidation reaction has been studied in concentrated perchloric acid solutions (up to 9.14M (60%)) on the Pt (111) surface to explore the relationships between interfacial properties and kinetics. It ...
Theoretical Study of the Geometrical, Electronic and Catalytic properties of Metal Clusters and Nanoparticles

Fernández Villanueva, Estefanía (Universitat Politècnica de València, 2020-01-20)

[ES] Dado su tamaño subnanométrico, los clusters metálicos están regidos por el confinamiento cuántico, lo que les hace más "moleculares" y menos "metálicos". En consecuencia, manifiestan propiedades que difieren con ...
Understanding the effect of the adatoms in the formic acid oxidation mechanism on Pt(111) electrodes

Ferre Vilaplana, Adolfo; Perales Rondón, Juan Víctor; Feliu, Juan M.; Herrero, Enrique (American Chemical Society, 2015-02)

The engineered search for new catalysts requires a deep knowledge about reaction mechanisms. Here, with the support of a combination of computational and experimental results, the oxidation mechanism of formic acid on ...
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions

Domingo, Luis R.; Pérez, Patricia; Sáez-Cases, José Antonio (Royal Society of Chemistry, 2013)

[EN] Building upon our recent studies devoted to the bonding changes in polar reactions [RSC Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two new electrophilic, P-k(+), and nucleophilic, ...
What Is Measured When Measuring Acidity in Zeolites with Probe Molecules?

Boronat Zaragoza, Mercedes; Corma Canós, Avelino (American Chemical Society, 2019-02)

[EN] Based on theoretical calculations of CO, NH3, and pyridine adsorption at different sites in MOR and MFI zeolites, we analyze how confinement effects influence the measurement of acidity based on the interaction of ...