Publicaciones 20222022-07-14T10:04:34+02:00

Publicaciones (2022)

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Publicaciones 2021
Publicaciones 2020

Metal-organic framework (MOF)-, covalent-organic framework (COF)-, and porous-organic polymers (POP)-catalyzed selective C-H bond activation and functionalization reactions

Autores: Daliran, S; Oveisi, AR; Peng, Y; Lopez-Magano, A; Khajeh, M; Mas-Balleste, R; Aleman, J; Luque, R; Garcia, H

Review; Early Access.
Chem. Soc. Rev.. vol: . page: 0306-0012.
Fecha: . .
Doi: 10.1039/d1cs00976a.

Resumen:
Although C-H functionalization is one of the simplest reactions, it requires the use of highly active and selective catalysts. Recently, C-H-active transformations using porous materials such as crystalline metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) as well as amorphous porous-organic polymers (POPs) as new emerging heterogeneous catalysts have attracted significant attention due to their promising activity and potential material tunability. These porous solids offer exceptional structural uniformity, facile tunability and permanent [read more]

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Chemometrics for Raman Spectroscopy Harmonization

Autores: Barton, B; Thomson, J; Diz, EL; Portela, R

Review; Early Access.
Appl. Spectrosc.. vol: . page: 0003-7028.
Fecha: . .
Doi: 10.1177/00037028221094070.

Resumen:
Raman spectroscopy is used in a wide variety of fields, and in a plethora of different configurations. Raman spectra of simple analytes can often be analyzed using univariate approaches and interpreted in a straightforward manner. For more complex spetral data such as time series or line profiles (1D), Raman maps (2D), or even volumes (3D), multivariate data analysis (MVDA) becomes a requirement. Even though there are some existing standards for creation, implementation, and validation of methods and models employed in industry and [read more]

A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions

Autores: Roda, S; Fernandez-Lopez, L; Benedens, M; Bollinger, A; Thies, S; Schumacher, J; Coscolin, C; Kazemi, M; Santiago, G; Gertzen, CGW; Gonzalez-Alfonso, JL; Plou, FJ; Jaeger, KE; Smits, SHJ; Ferrer, M; Guallar, V

Artículo.
Angew. Chem.-Int. Edit.. vol: 61. page: 1433-7851.
Fecha: sep-12. 2022.
Doi: 10.1002/anie.202207344.

Resumen:
Engineering dual-function single polypeptide catalysts with two abiotic or biotic catalytic entities (or combinations of both) supporting cascade reactions is becoming an important area of enzyme engineering and catalysis. Herein we present the development of a PluriZyme, TR2E2, with efficient native transaminase (k(cat): 69.49 +/- 1.77 min(-1)) and artificial esterase (k(cat): 3908-0.41 min(-1)) activities integrated into a single scaffold, [read more]

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Shepherding reaction intermediates to optimize H-2 yield using composite-doped TiO2-based photocatalysts

Autores: Barba-Nieto, I; Colon, G; Fernandez-Garcia, M; Kubacka, A

Artículo.
Chem. Eng. J.. vol: 442. page: 1385-8947.
Fecha: AUG 15. 2022.
Doi: 10.1016/j.cej.2022.136333.

Resumen:
Optimization of Pt-promoted TiO2-based is key to promote the photocatalytic production of hydrogen using sacrificial alcohol molecules. Combination of doping and surface decoration of the mentioned base photoactive material is here exploited to maximize hydrogen yield. Using the quantum efficiency parameter, it is shown that the resulting composite system can boost activity up to 7.3 times within the whole methanol:water mixture ratio, yielding quantum efficiencies in the ca. 13-16 % range. The key role of the different components in generating charge carrier [read more]

Unraveling Membrane Perturbations Caused by the Bacterial Riboregulator Hfq

Autores: Turbant, F; Waeytens, J; Campidelli, C; Bombled, M; Martinez, D; Grelard, A; Habenstein, B; Raussens, V; Velez, M; Wien, F; Arluison, V

Artículo.
Int. J. Mol. Sci.. vol: 23. page: .
Fecha: AUG. 2022.
Doi: 10.3390/ijms23158739.

Resumen:
Hfq is a pleiotropic regulator that mediates several aspects of bacterial RNA metabolism. The protein notably regulates translation efficiency and RNA decay in Gram-negative bacteria, usually via its interaction with small regulatory RNAs. Previously, we showed that the Hfq C-terminal region forms an amyloid-like structure and that these fibrils interact with membranes. The immediate consequence of this interaction is a disruption of the membrane, but the effect on [read more]

Understanding electron transfer processes and oxygen reduction electrocatalysis in nanocrystalline Cu-MOF-74

Autores: Rodriguez, SL; Sanchez-Sanchez, M; Zamaro, JM; Fernandez, JL

Artículo.
J. Electroanal. Chem.. vol: 918. page: 1572-6657.
Fecha: AUG 1. 2022.
Doi: 10.1016/j.jelechem.2022.116489.

Resumen:
Metal-organic frameworks (MOFs) with redox properties are potentially good candidates as noble-metal free electrocatalysts due to their high specific surface area, uniform pore size and shape, and high dispersion of redox centers. Copper-based MOFs are particularly interesting as oxygen reduction electrocatalysts due to the well-known bio-affinity of this element towards oxygen in oxygen-reducing proteins. In this line, the metal-organic framework Cu-MOF-74, which has open metal sites in its 3D structure has not been studied up to date as electrocatalyst for the oxygen [read more]

Driving the Active Site Incorporation in Zeolitic Materials via the Organic Structure-Directing Agent Through Development of H-Bonds with Hydroxyl Groups

Autores: Bernardo-Maestro, B; Li, J; Perez-Pariente, J; Lopez-Arbeloa, F; Gomez-Hortiguela, L

Artículo.
Chem.-Eur. J.. vol: 28. page: 0947-6539.
Fecha: jul-26. 2022.
Doi: 10.1002/chem.202200702.

Resumen:
(1S,2S)-N-methyl-pseudoephedrine (MPS) was used as organic structure-directing agent (OSDA) for the synthesis of Mg-doped nanoporous aluminophosphates. This molecule displays a particular conformational behavior, where the presence of H-bond donor and acceptor groups provide a rigid conformational space with one asymmetric conformation preferentially occurring. MPS drives the crystallization of Mg-containing AFI materials. Characterization of these materials shows that the OSDA incorporate as protonated species, arranged as head-to-tail monomers. Combination of three-dimensional electron diffraction with high-resolution synchrotron powder X-ray diffraction allowed to locate both [read more]

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Cascade Catalysis Through Bifunctional Lipase Metal Biohybrids for the Synthesis of Enantioenriched O-Heterocycles from Allenes

Autores: Naapuri, JM; Losada-Garcia, N; Rothemann, RA; Pichardo, MC; Prechtl, MHG; Palomo, JM; Deska, J

Artículo; Early Access.
ChemCatChem. vol: . page: 1867-3880.
Fecha: . .
Doi: 10.1002/cctc.202200362.

Resumen:
Lipase/metal nanobiohybrids, generated by growth of silver or gold nanoparticles on protein matrixes are used as highly effective dual-activity heterogeneous catalysts for the production of enantiomerically enriched 2,5-dihydrofurans from allenic acetates in a one-pot cascade process combining a lipase-mediated hydrolytic kinetic resolution with a metal-catalyzed allene cycloisomerization. Incorporating a novel strategy based on enzyme-polymer bioconjugates in the nanobiohybrid preparation enables excellent conversions in the process. Candida antarctica lipase B (CALB) in combination with a dextran-based polymer modifier [read more]

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Recent progress in the quantitative assessment and interpretation of photoactivity

Autores: Caudillo-Flores, U; Munoz-Batista, MJ; Fernandez-Garcia, M; Kubacka, A

Review; Early Access.
Catal. Rev.-Sci. Eng.. vol: . page: 0161-4940.
Fecha: . .
Doi: 10.1080/01614940.2022.2075535.

Resumen:
The development of the photo-catalysis field is limited by a deficient quantitative assessment of photo-activity. The interplay between mass and momentum transport together with radiative transfer phenomena taking place at any photo-catalytic reaction or process makes complex such quantitative assessment. To reach this goal, the review studies the measurement, meaning, and analysis of three types of observables. The first family of observables has the reaction rate and closely connected observables as the turnover frequency as central pieces. The second family owns [read more]

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Silica Bifunctional Supports for the Direct Synthesis of H2O2: Optimization of Br/Acid Sites and Pd/Br Ratio

Autores: Blanco-Brieva, G; Desmedt, F; Miquel, P; Campos-Martin, JM; Fierro, JLG

Arículo.
Catalysts. vol: 12. page: .
Fecha: JUL. 2022.
Doi: 10.3390/catal12070796.

Resumen:
We have studied the direct synthesis of hydrogen peroxide using a catalytic system consisting of palladium supported on silica bifunctionalized with sulfonic acid groups and bromide in the absence of acid and halide promoters in solution. Catalysts with several bromide substituents were employed in the catalyst synthesis. The prepared samples were characterized by TXRF, XPS, and hydrogen peroxide decomposition. Catalysts characterization indicated the presence of only palladium (II) species in all of the samples, with similar values for surface and bulk of Pd/Br [read more]

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Review of Existing Standards, Guides, and Practices for Raman Spectroscopy

Autores: Ntziouni, A; Thomson, J; Xiarchos, I; Li, X; Banares, MA; Charitidis, C; Portela, R; Diz, EL

Review.
Appl. Spectrosc.. vol: 76. page: 0003-7028.
Feha: JUL. 2022.
Doi: 10.1177/00037028221090988.

Resumen:
Over the past decades Raman spectroscopy has been extensively used both on an industrial and academic level. This has resulted in the development of numerous specialized Raman techniques and Raman active products, which in turn has led to the adoption and development of standards and norms pertaining to Raman unit’s calibration, performance validation, and interoperability. Purpose of the present review is to list, classify, and engage in a comprehensive analysis of the different standards, guides, and [read more]

Role of alkali-cyano group interaction in g-C3N4 based catalysts for hydrogen photo-production

Autores: Caudillo-Flores, U; Ares-Dorado, A; Alonso-Nunez, G; Tudela, D; Fernandez-Garcia, M; Kubacka, A

Artículo.
Catal. Today. vol: 394. page: 0920-5861.
Fecha: jul-01. 2022.
Doi: 10.1016/j.cattod.2021.06.028.

Resumen:
Carbon nitride based materials incorporating K and Na alkali ions were used as support(s) to deposit platinum. The systems were tested in the photo-production of hydrogen using methanol as a sacrificial molecule. Tests under UV and sunlight-type illumination conditions showed an important promoting effect of the alkali ions irrespective of the illumination source characteristics. The measurement of the quantum efficiency was used to quantitatively assess the performance of the catalysts. Outstanding results were obtained, particularly under sunlight illumination. A complete [read more]

Surfactant-induced hierarchically porous MOF-based catalysts prepared under sustainable conditions and their ability to remove bisphenol A from aqueous solutions

Autores: Molina, MA; Habib, NR; Diaz, I; Sanchez-Sanchez, M

Artículo.
Catal. Today. vol: 394. page: 0920-5861.
Fecha: jul-01. 2022.
Doi: 10.1016/j.cattod.2021.10.019.

Resumen:
Metal-Organic Frameworks (MOFs) are extensively used in different applications, including heterogeneous catalysis given the fact that practically any center can be designed on demand and is accessible for reactants. Just like any other microporous catalysts, the limited diffusion of reactants and products is an endemic drawback also in MOFs. To face it, the use of nanocrystalline MOFs is a proven alternative, which in addition is often accompanied by improvements in sustainability of synthesis procedure (room temperature, water as solvent, etc.). This work goes further [read more]

Influence of W loading, support type, and preparation method on the performance of zirconia or alumina-supported Pt catalysts for n-dodecane hydroisomerization

Autores: Garcia-Perez, D; Blanco-Brieva, G; Alvarez-Galvan, MC; Campos-Martin, JM

Artículo.
Fuel. vol: 319. page: 0016-2361.
Fecha: jul-01. 2022.
Doi: 10.1016/j.fuel.2022.123704.

Resumen:
Catalysts based on zirconia and alumina-supported tungsten oxides (3-18 wt% W) with a small loading of platinum (0.3 wt% Pt) were selected to study the influence of W loading, support type, and preparation methods on the hydroisomerization of n-dodecane. The alumina-and zirconia-supported catalysts show different catalytic properties that play an important role in n-dodecane conversion. Specific surface area and acidity of the alumina supported catalysts are clearly higher than those of zirconia-supported counterparts. The 15 wt% W loaded catalysts were found to exhibit the best [read more]

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First-principles thermochemical properties of hexagonal and cubic phase BaMnO3

Autores: Ghose, KK; Bayon, A; Page, AJ

Artículo.
Mater. Today Commun.. vol: 31. page: .
Fecha: JUN. 2022.
Doi: 10.1016/j.mtcomm.2022.103453.

Resumen:
BaMnO3 perovskite oxide is an interesting material for many high-temperature technological applications due to its facile reduction capacity at reasonably low temperature. The thermochemical properties of BaMnO3 largely determine this reduction behaviour at high temperature. However, the temperature-dependent thermochemical properties of hexagonal and cubic BaMnO3 remain uncharacterized. Herein the structural and thermochemical properties (entropy, specific heat and relative molar enthalpy) of hexagonal and cubic BaMnO3 perovskites are predicted using first principles calculations. Their corresponding phonon dispersions and vibrational density of states are illustrated to show [read more]

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