A5072954974- Machine Learning in Materials Science
- Electrocatalysts for Energy Conversion
- Fuel Cells and Related Materials
- Surface Chemistry and Catalysis
- Molecular spectroscopy and chirality
- Advanced Photocatalysis Techniques
- Electrochemical Analysis and Applications
- Carbon dioxide utilization in catalysis
- Nanocluster Synthesis and Applications
- CO2 Reduction Techniques and Catalysts
- Catalysis and Oxidation Reactions
- Zeolite Catalysis and Synthesis
- Ammonia Synthesis and Nitrogen Reduction
- Synthesis and Properties of Aromatic Compounds
- Conducting polymers and applications
- Cyclopropane Reaction Mechanisms
- Asymmetric Hydrogenation and Catalysis
- Advanced battery technologies research
- Microwave-Assisted Synthesis and Applications
- Molecular Junctions and Nanostructures
- Astro and Planetary Science
- Protein Structure and Dynamics
- Ionic liquids properties and applications
- Gold and Silver Nanoparticles Synthesis and Applications
- Origins and Evolution of Life
Universitat Autònoma de Barcelona
2021-2024
Trinity College Dublin
2019-2023
Advanced Materials and BioEngineering Research
2019-2022
Greenville College
2021
Trinity College
2019
A major roadblock in realizing large-scale production of hydrogen via electrochemical water splitting is the cost and inefficiency current catalysts for oxygen evolution reaction (OER). Computational research has driven important developments understanding designing heterogeneous OER using linear scaling relationships derived from computed binding energies. Herein, we interrogate 17 most active molecular catalysts, based on different transition metals (Ru, Mn, Fe, Co, Ni, Cu), show they obey...
Metal-free carbon electrodes with well-defined composition and smooth topography are prepared via sputter deposition followed by thermal treatment inert reactive gases. X-ray photoelectron spectroscopy (XPS) Raman show that three carbons of similar N/C content differ in N-site thus prepared: an electrode consisting almost exclusively graphitic-N (NG ), predominantly pyridinic-N (NP one ≈1:1 NG :NP composition. These materials used as model systems to investigate the activity N-doped oxygen...
Chiroptically active fluorescent semiconductor nanocrystals, quantum dots (QDs), are of high interest from a theoretical and technological point view, because they promising candidates for range potential applications. Optical activity can be induced in QDs by capping them with chiral molecules, resulting circular dichroism (CD) signals the QD ultraviolet–visible (UV-vis) absorption. However, effects ligand concentration binding modes on chiroptical properties still poorly understood. In...
A photocatalyst system consisting of ZnSe quantum dots modified with a thiolated imidazolium capping ligand for visible light-driven reduction aqueous CO<sub>2</sub> to CO is reported without the need metal complex co-catalyst.
Sunlight-driven CO2 reduction to renewable fuels is a promising strategy towards closed carbon cycle in circular economy. For that purpose, colloidal quantum dots (QDs) have emerged as versatile light absorber platform offers many possibilities for surface modification strategies. Considerable attention has been focused on tailoring the local chemical environment of catalytic site with functionalities ranging from amino acids amines, imidazolium, pyridines, and others. Here we show dithiols,...
The presence of minerals in the prebiotic environment likely shaped evolution organic matter, thereby contributing to emergence systems. Records such systems are lacking and interactions between abiotic matter primary remain poorly understood. Here, we demonstrate ability olivine silicates, simulated early Earth or planetary aqueous environments, catalyse glycolaldehyde formation from only formaldehyde, help producing sugars that essential components for life, through formose reaction. By...
A systematic procedure is introduced for modeling charge-neutral non-polar surfaces of ionic minerals containing polyatomic anions. By integrating distance- and charge-based clustering to identify chemical species within the mineral bulk, our pipeline, PolyCleaver , renders a variety theoretically viable surface terminations. As demonstrative example, this approach was applied forsterite (Mg 2 SiO 4 ), unveiling rich interface landscape based on interactions with formaldehyde, relevant...
Ion-pairing is a fundamental phenomenon that significantly influences phase-transfer catalysis. In this study, we conduct comprehensive investigation of ion-pair interactions, aiming to establish understanding their nature and implications. The study begins with the examination polar ionic compounds define concept an in context Subsequently, diverse range catalyst models were explored gain insight into factors governing interactions. Finally, focus shifts towards characterisation real...
Molecular modelling applications in metalloenzyme design are still scarce due to a series of challenges. On top that, the simulations metal-mediated binding and identification catalytic competent geometries require both large conformational exploration simulation fine electronic properties. Here, we demonstrate how incorporation new tools multiscale strategies, namely substrate diffusion exploration, allows taking step further. As showcase, enantioselective profiles most outstanding variants...
In article number 1902081, Max García-Melchor, Paula E. Colavita, and co-workers show the cooperative effects induced by co-presence of pyridinic graphitic N-sites in metal-free carbon electrodes modulate binding energy hydroperoxide/hydroperoxyl intermediates, promoting selectivity towards 4e-reduction oxygen reduction reaction.
Chirality plays a major role in chemistry, biology, pharmacology, and medicine. Therefore, the development of chiral nanomaterials is critical for producing more selective sensitive smart technology future. Here, we present, first time, modification ultrathin AuAg nanowires (NWs) (with 9 3.6 nm average diameter) nanonecklace (NNL) structures through ligand exchange method show that both cysteine l-glutathione can induce chiroptical activity these 1D nanomaterials. By monitoring evolution...
El Universo es molecularmente rico. Su diversidad y complejidad químicas se reflejan en las prácticamente 300 especies detectadas el medio interestelar, algunas formándose superficies de los granos polvo interestelar. La Astroquímica estudia tradicionalmente mediante observaciones astronómicas, combinadas con modelos astroquímicos experimentos, pero presentan limitaciones. Las simulaciones química computacional proporcionan información cuantitativa a escala atómica (estructura, energética...