Mercedes Boronat
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View article: Overcoming activity/stability tradeoffs in CO oxidation catalysis by Pt/CeO2
Overcoming activity/stability tradeoffs in CO oxidation catalysis by Pt/CeO2 Open
View article: Resolving Complex K–Pt–Sn Interactions in PtSn@K-MFI Catalysts for Alkane Dehydrogenation
Resolving Complex K–Pt–Sn Interactions in PtSn@K-MFI Catalysts for Alkane Dehydrogenation Open
K and Sn contents were rationalized during the synthesis of PtSn@K-MFI to maximize metal dispersion and stability along the MFI crystallites. Experimental results and theoretical calculations reveal a stoichiometry of ∼1 K per unit cell of…
View article: Unlocking the Role of C Doping in a RuO<sub>2</sub> Matrix in CO<sub>2</sub> Methanation from a Combined Theoretical and Experimental Approach
Unlocking the Role of C Doping in a RuO<sub>2</sub> Matrix in CO<sub>2</sub> Methanation from a Combined Theoretical and Experimental Approach Open
A new type of ruthenium-based catalyst, labeled RuO x C y @C, consisting of a combination of metallic ruthenium (Ru0), ruthenium oxide (RuO2), and a ruthenium oxycarbonate phase (Ru…
View article: Computational Modeling of the Mobility, Stability, and Al Positioning Ability of Cyclic Cationic Organic Structure-Directing Agents in AEI Zeolite
Computational Modeling of the Mobility, Stability, and Al Positioning Ability of Cyclic Cationic Organic Structure-Directing Agents in AEI Zeolite Open
The stability and mobility of a set of organic structure-directing agents (OSDAs) with different molecular geometries and charge distribution confined within the pear-like cavities of neutral and Al-containing models of AEI zeolites have b…
View article: Gate-tailoring with protons and metal cations in a flexible zeolite for high-efficiency ethylene/ethane separation
Gate-tailoring with protons and metal cations in a flexible zeolite for high-efficiency ethylene/ethane separation Open
The separation of ethylene (C2H4) from ethane (C2H6) is a critical yet energy-intensive process in the chemical industry, demanding energy-efficient and cost-effective solutions. Here, we report a Li+-exchanged silicoaluminophosphate RHO z…
View article: Overcoming Activity/Stability Tradeoffs in CO Oxidation Catalysis by Pt/CeO2
Overcoming Activity/Stability Tradeoffs in CO Oxidation Catalysis by Pt/CeO2 Open
The use of redox active metal oxides to support noble metals is critical in the design of highly-active CO oxidation catalysts for gas emissions control. Unfortunately, supports promoting the activity, such as CeO2, tend also to promote ac…
View article: A MOF-supported Pd1–Au1 dimer catalyses the semihydrogenation reaction of acetylene in ethylene with a nearly barrierless activation energy
A MOF-supported Pd1–Au1 dimer catalyses the semihydrogenation reaction of acetylene in ethylene with a nearly barrierless activation energy Open
View article: An alternative catalytic cycle for selective methane oxidation to methanol with Cu clusters in zeolites
An alternative catalytic cycle for selective methane oxidation to methanol with Cu clusters in zeolites Open
The limited activation of O 2 on Cu 5 clusters supported on CHA zeolite favors the selective oxidation of methane to methanol.
View article: Crystalline phase transition in as-synthesized pure silica zeolite RTH containing tetra-alkyl phosphonium as organic structure directing agent
Crystalline phase transition in as-synthesized pure silica zeolite RTH containing tetra-alkyl phosphonium as organic structure directing agent Open
Two distinct RTH phases are formed through the bonding of fluoride to different silicon sites and this is controlled by adjusting the synthesis conditions.
View article: Effect of Framework Composition and NH<sub>3</sub> on the Diffusion of Cu<sup>+</sup> in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics
Effect of Framework Composition and NH<sub>3</sub> on the Diffusion of Cu<sup>+</sup> in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics Open
Cu-exchanged zeolites rely on mobile solvated Cu+ cations for their catalytic activity, but the role of the framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can provide quantit…
View article: From Well-Defined Clusters to Functional Materials: Molecular Engineering of Amorphous Molybdenum Sulfides for Hydrogen Evolution Electrocatalysis
From Well-Defined Clusters to Functional Materials: Molecular Engineering of Amorphous Molybdenum Sulfides for Hydrogen Evolution Electrocatalysis Open
Characterization of the molecular complexes, additional characterization of nanomaterials {Mo3Q4–7}n (Q = S, Se), extended data for HER electrocatalytic experiments, comparison of HER activity with state-of-the-art cluster-derived and amor…
View article: Ag2(0) dimers within a thioether-functionalized MOF catalyze the CO2 to CH4 hydrogenation reaction
Ag2(0) dimers within a thioether-functionalized MOF catalyze the CO2 to CH4 hydrogenation reaction Open
Ultrasmall silver clusters in reduced state are difficult to synthesize since silver atoms tend to rapidly aggregate into bigger entities. Here, we show that dimers of reduced silver (Ag 2 ) are formed within the framework of a metal–organ…
View article: Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics
Effect of framework composition and NH3 on the diffusion of Cu+ in Cu-CHA catalysts predicted by machine-learning accelerated molecular dynamics Open
Cu-exchanged zeolites rely on mobile solvated Cu+ cations for their catalytic activity, but the role of framework composition on transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic…
View article: Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others
Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others Open
View article: BINOL-Containing Chiral Porous Polymers as Platforms for Enantiorecognition
BINOL-Containing Chiral Porous Polymers as Platforms for Enantiorecognition Open
The enantioselective discrimination of racemic compounds can be achieved through the design and preparation of a new family of chiral conjugated BINOL-porous polymers (CBPPs) from enantiopure (R)- or (S)-BINOL derivatives and…
View article: Towards “enzyme-like” zeolite designs to maximize the efficiency of catalysts by molecular recognition: Fine-tuning confinement and active site location
Towards “enzyme-like” zeolite designs to maximize the efficiency of catalysts by molecular recognition: Fine-tuning confinement and active site location Open
View article: Sub-nanometer Copper Clusters as Alternative Catalysts for the Selective Oxidation of Methane to Methanol with Molecular O<sub>2</sub>
Sub-nanometer Copper Clusters as Alternative Catalysts for the Selective Oxidation of Methane to Methanol with Molecular O<sub>2</sub> Open
The partial oxidation of methane to methanol with molecular O2 at mild reaction conditions is a challenging process, which is efficiently catalyzed in nature by enzymes. As an alternative to the extensively studied Cu-exchanged …
View article: Direct assessment of confinement effect in zeolite-encapsulated subnanometric metal species
Direct assessment of confinement effect in zeolite-encapsulated subnanometric metal species Open
View article: Influence of the zeolite support on the catalytic properties of confined metal clusters: a periodic DFT study of O<sub>2</sub> dissociation on Cu<sub><i>n</i></sub> clusters in CHA
Influence of the zeolite support on the catalytic properties of confined metal clusters: a periodic DFT study of O<sub>2</sub> dissociation on Cu<sub><i>n</i></sub> clusters in CHA Open
The Si/Al ratio of the zeolite support emerges as a potential parameter to tune the stability and oxidation properties of Cu clusters.
View article: The 2D or 3D morphology of sub-nanometer Cu<sub>5</sub> and Cu<sub>8</sub> clusters changes the mechanism of CO oxidation
The 2D or 3D morphology of sub-nanometer Cu<sub>5</sub> and Cu<sub>8</sub> clusters changes the mechanism of CO oxidation Open
The mechanism of CO oxidation on sub-nanometre copper clusters depends on their 2D or 3D morphology.
View article: NH3-SCR catalysts for heavy-duty diesel vehicles: Preparation of CHA-type zeolites with low-cost templates
NH3-SCR catalysts for heavy-duty diesel vehicles: Preparation of CHA-type zeolites with low-cost templates Open
View article: Mobility and Reactivity of Cu<sup>+</sup> Species in Cu-CHA Catalysts under NH<sub>3</sub>-SCR-NOx Reaction Conditions: Insights from AIMD Simulations
Mobility and Reactivity of Cu<sup>+</sup> Species in Cu-CHA Catalysts under NH<sub>3</sub>-SCR-NOx Reaction Conditions: Insights from AIMD Simulations Open
The mobility of the copper cations acting as active sites for the selective catalytic reduction of nitrogen oxides with ammonia in Cu-CHA catalysts varies with temperature and feed composition. Herein, the migration of [Cu(NH3)<…
View article: Combined Spectroscopic and Computational Study of Nitrobenzene Activation on Non-Noble Metals-Based Mono- and Bimetallic Catalysts
Combined Spectroscopic and Computational Study of Nitrobenzene Activation on Non-Noble Metals-Based Mono- and Bimetallic Catalysts Open
In this paper, substituted anilines are industrially obtained by direct hydrogenation of nitroaromatic compounds with molecular H2 using metals as catalysts. Previous theoretical studies proposed that the mechanism of the reaction depends …
View article: Design and Synthesis of the Active Site Environment in Zeolite Catalysts for Selectively Manipulating Mechanistic Pathways
Design and Synthesis of the Active Site Environment in Zeolite Catalysts for Selectively Manipulating Mechanistic Pathways Open
By combining kinetics and theoretical calculations, we show here the benefits of going beyond the concept of static localized and defined active sites on solid catalysts, into a system that globally and dynamically considers the active sit…
View article: <i>In-Situ</i>-Generated Active Hf-hydride in Zeolites for the Tandem N-Alkylation of Amines with Benzyl Alcohol
<i>In-Situ</i>-Generated Active Hf-hydride in Zeolites for the Tandem N-Alkylation of Amines with Benzyl Alcohol Open
[EN] In this work, we have studied the catalytic activity of different silicates (MFI, MCM-41, and Beta) containing Lewis acid sites (including Sn, Ti, Zr, and Hf) for the tandem N-alkylation reaction of aniline with benzyl alcohol. The Hf…
View article: Regioirregular and catalytic Mizoroki–Heck reactions
Regioirregular and catalytic Mizoroki–Heck reactions Open
View article: CCDC 1995183: Experimental Crystal Structure Determination
CCDC 1995183: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Soluble/MOF-Supported Palladium Single Atoms Catalyze the Ligand-, Additive-, and Solvent-Free Aerobic Oxidation of Benzyl Alcohols to Benzoic Acids
Soluble/MOF-Supported Palladium Single Atoms Catalyze the Ligand-, Additive-, and Solvent-Free Aerobic Oxidation of Benzyl Alcohols to Benzoic Acids Open
Metal single-atom catalysts (SACs) promise great rewards in terms of metal atom efficiency. However, the requirement of particular conditions and supports for their synthesis, together with the need of solvents and additives for catalytic …
View article: CCDC 1995182: Experimental Crystal Structure Determination
CCDC 1995182: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1995184: Experimental Crystal Structure Determination
CCDC 1995184: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …