Publications de Rocio Micaela Crespo Quesada

Acetylene Oligomerization over Pd Nanoparticles with Controlled Shape: A Parahydrogen-Induced Polarization Study

Lioubov Kiwi, Rocio Micaela Crespo Quesada

Substantial signal enhancements achieved by using parahydrogen in catalytic hydrogenations are powerful tools for mechanistic studies of chemical reactions involving molecular H-2. Potentially, this technique can be extended to other reaction classes, prov ...

American Chemical Society2016

Shape-Dependence of Pd Nanocrystal Carburization during Acetylene Hydrogenation

Lioubov Kiwi, Rocio Micaela Crespo Quesada, Fernando Cardenas Lizana

This interdisciplinary work combines the use of shape- and size-defined Pd nanocrystals (cubes of 10 and 18 nm, and octahedra of 37 nm) with in situ techniques and DFT calculations to unravel the dynamic phenomena with respect to Pd reconstruction taking p ...

Amer Chemical Soc2015

Size and Shape-controlled Pd Nanocrystals on ZnO and SiO2: When the Nature of the Support Determines the Active Phase

Lioubov Kiwi, Rocio Micaela Crespo Quesada

The structure sensitivity of acetylene hydrogenation was studied over size-controlled cubic and octahedral Pd nanocrystals (NCs) supported on ZnO and SiO2. Acetylene hydrogenation was found to be structure sensitive [with Pd(111) in octahedra being more ac ...

Wiley-VCH Verlag2014

Structure Sensitivity of 2-Methyl-3-butyn-2-ol Hydrogenation on Pd: Computational and Experimental Modeling

Lioubov Kiwi, Rocio Micaela Crespo Quesada

In the frame of DFT paradigms, the adsorption of 2-methyl-3-butyn-2-ol (MBY) and 2-methyl-3-buten-2-ol (MBE) on a Pd-30 cluster, including both {100} and {111} faces, was studied along with the pathways involved in the hydrogenation, taking place on plane ...

American Chemical Society2014

Structure sensitivity of selective acetylene hydrogenation over the catalysts with shape-controlled palladium nanoparticles

Lioubov Kiwi, Rocio Micaela Crespo Quesada, Artur Yarulin

The structure sensitivity of acetylene hydrogenation on catalysts with controlled shape of palladium nanoparticles was studied. Palladium particles of cubic (Pd-cub), cuboctahedral (Pd-co) and octahedral (Pd-oct) shapes were obtained by a colloidal method. ...

SP MAIK Nauka/Interperiodica, Springer2012

Selective Alkyne Hydrogenation over Nano-metal Systems: Closing the Gap between Model and Real Catalysts for Industrial Applications

Lioubov Kiwi, Rocio Micaela Crespo Quesada, Fernando Cardenas Lizana

The relationship between catalytic response and properties of the active phase is difficult to establish in classical heterogeneous catalysis due to the number of variables that can affect catalytic performance. Ultrahigh-vacuum surface methods applied to ...

Swiss Chemical Soc2012

Supported nitrogen-modified Pd nanoparticles for the selective hydrogenation of 1-hexyne

Paul Joseph Dyson, Lioubov Kiwi, Gabor Laurenczy, Rocio Micaela Crespo Quesada, Ryan Dykeman

2,2′-Bipyridine (bipy) and an imidazolium-functionalized bipy ligand were used in the synthesis of palladium nanoparticles in water and in ionic liquid. The function of such ligands was twofold: first, as stabilizing agents to prevent the agglomeration of ...

2011

Integrated Approach for the Intensification of Heterogeneous Catalytic Processes

Lioubov Kiwi, Rocio Micaela Crespo Quesada

The integrated approach for the design of solid catalysts for process intensification is presented addressing simultaneously different levels of scale and complexity involved in the development starting from the molecular/nano-scale of the active phase opt ...

2011

Rational Design of Pd-Based Catalysts for Selective Alkyne Hydrogenations

Rocio Micaela Crespo Quesada

Traditionally, the search for active and selective catalysts involved a rather tedious "hit-and-miss" approach in which hundreds, if not thousands catalysts were tested until the optimal substance was identified. With the advancing theoretical understandin ...

EPFL2011

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Albert Renken, Lioubov Kiwi, Rocio Micaela Crespo Quesada, Martin Grasemann

The solvent-free selective hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) was studied over a Pd/ZnO structured catalyst and compared to its behavior in water-assisted conditions. The catalytic behavior was correlated with the s ...

2009