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Listar por palabra clave "DFT calculations"

Mostrando ítems 1-7 de 7

A Prato Tour on Carbon Nanotubes: Raman Insights

Lucío, María Isabel; Giacalone, Francesco; La Parola, Valeria; Gámez-Valenzuela, Sergio; Muñoz-Alba, Fernando; Ruiz Delgado, M. Carmen; Herrero, M. Antonia; Vázquez, Ester (John Wiley & Sons, 2023-11)

[EN] The functionalisation of carbon nanotubes has been instrumental in broadening its application field, allowing especially its use in biological studies. Although numerous covalent and non-covalent functionalisation ...
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 ...
Design of Cobalt Fischer-Tropsch Catalysts for the Combined Production of Liquid Fuels and Olefin Chemicals from Hydrogen-Rich Syngas

Concepción Heydorn, Patricia; Jeske, K.; Kizilkaya, Ali Can; López-Luque, Ivan; Pfänder, Norbert; Bartsch, Mathias; Prieto González, Gonzalo (American Chemical Society, 2021-04-05)

[EN] Adjusting hydrocarbon product distributions in the Fischer¿Tropsch (FT) synthesis is of notable significance in the context of so-called X-to-liquids (XTL) technologies. While cobalt catalysts are selective to long-chain ...
Low-Temperature Catalytic NO Reduction with CO by Subnanometric Pt Clusters

Fernández-Villanueva, Estefanía; Liu, Lichen; Boronat Zaragoza, Mercedes; Arenal, Raul; Concepción Heydorn, Patricia; Corma Canós, Avelino (American Chemical Society, 2019-12-06)

[EN] The catalytic subnanometric metal clusters with a few atoms can be regarded as an intermediate state between single atoms and metal nanoparticles (>1 nm). Their molecule-like electronic structures and flexible geometric ...
Mechanism of the Catalytic Gas-Phase Aldehyde Production from Trinuclear W3S4 Complexes Bearing W-OEt groups

Beltran, Tomas F.; Feliz Rodriguez, Marta; Llusar, Rosa; Safont, Vicent S.; Vicent, Cristian (Elsevier, 2011-11-22)

[EN] Collision induced dissociation experiments of the alkoxo [W3S4(dmpe)(2)(O)(OCH2CH3)](+) tungsten (IV) cation reveal that aldehyde elimination is the dominant reaction pathway. Complementary deuterium labelling experiments ...
One Pot Cooperation of Single Atom Rh and Ru Solid Catalysts for a Selective Tandem Olefin Isomerization - Hydrosilylation Process

Sarma, Bidyut B.; Kim, Jonglack; Amsler, Jonas; Agostini, Giovanni; Weidenthaler, Claudia; Pfaender, Norbert; Arenal, Raul; Concepción Heydorn, Patricia; Plessow, Philipp; Studt, Felix; Prieto González, Gonzalo (John Wiley & Sons, 2020-03-27)

[EN] Realizing the full potential of oxide-supported single-atom metal catalysts (SACs) is key to successfully bridge the gap between the fields of homogeneous and heterogeneous catalysis. Here we show that the one-pot ...
Why the activity of the hydrogen oxidation reaction on platinum decreases as pH increases

Briega-Martos, Valentín; Ferre Vilaplana, Adolfo; Herrero, Enrique; Feliu, Juan M. (Elsevier, 2020-09-10)

[EN] Platinum is a very effective electrode for the hydrogen evolution and oxidation reactions (HER/HOR) in acidic media. However, the activity for the HOR on platinum falls two orders of magnitude from acidic to alkaline ...