A5000425589- Electrocatalysts for Energy Conversion
- Catalytic Processes in Materials Science
- Advanced battery technologies research
- Electrochemical Analysis and Applications
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Fuel Cells and Related Materials
- Advanced Memory and Neural Computing
- Ammonia Synthesis and Nitrogen Reduction
- Organometallic Complex Synthesis and Catalysis
- Perovskite Materials and Applications
- Polyoxometalates: Synthesis and Applications
- MXene and MAX Phase Materials
- Silicon Nanostructures and Photoluminescence
- Radio Astronomy Observations and Technology
- Catalysis and Oxidation Reactions
- Coordination Chemistry and Organometallics
- Astrophysics and Cosmic Phenomena
- Copper-based nanomaterials and applications
- Metal-Organic Frameworks: Synthesis and Applications
- nanoparticles nucleation surface interactions
- Nanowire Synthesis and Applications
- Particle accelerators and beam dynamics
- CO2 Reduction Techniques and Catalysts
University of Alicante
2024
Institute of Catalysis and Petrochemistry
2010-2023
Syngaschem (Netherlands)
2015-2018
Dutch Institute for Fundamental Energy Research
2017
Max Planck Institute for Extraterrestrial Physics
2016
Biomedical Research Networking Center in Bioengineering, Biomaterials and Nanomedicine
2015
Universidad de Zaragoza
2009-2013
Eindhoven University of Technology
2007-2013
Instituto de Nanociencia y Materiales de Aragón
2013
Benemérita Universidad Autónoma de Puebla
2004-2012
Water electrolysis is the most promising method for efficient production of high purity hydrogen (and oxygen), while required power input process can be provided by renewable sources (e.g. solar or wind). The thus produced used either directly as a fuel reducing agent in chemical processes, such Fischer–Tropsch synthesis. splitting realized both at low temperatures (typically below 100 °C) and (steam water 500–1000 °C), different ionic agents electrochemically transferred during (OH−, H+,...
Abstract The oxygen evolution reaction (OER) is the bottleneck that limits energy efficiency of water-splitting. process involves four electrons’ transfer and generation triplet state O 2 from singlet species (OH - or H O). Recently, explicit spin selection was described as a possible way to promote OER in alkaline conditions, but specific spin-polarized kinetics remains unclear. Here, we report by using ferromagnetic ordered catalysts polarizer for under constant magnetic field, can be...
Abstract Producing hydrogen by water electrolysis suffers from the kinetic barriers in oxygen evolution reaction (OER) that limits overall efficiency. With spin-dependent kinetics OER, to manipulate spin ordering of ferromagnetic OER catalysts (e.g., magnetization) can reduce barrier. However, most active are not ferromagnetic, which makes manipulation challenging. In this work, we report a strategy with pinning effect make spins paramagnetic oxyhydroxides more aligned for higher intrinsic...
The technological interest of oxygen reduction and evolution reactions, ORR OER, for the clean use storage energy has resulted in discovery multiple catalysts; physical catalytic properties most active compositions are only comprehensible with consideration magnetic interactions.
Water electrolysis is a promising technique for carbon neutral hydrogen production. A great challenge remains at developing robust and low-cost anode catalysts. Many pre-catalysts are found to undergo surface reconstruction give high intrinsic activity in the oxygen evolution reaction (OER). The reconstructed oxyhydroxides on active species most of them outperform directly synthesized oxyhydroxides. reason be explored. Here, study reported showcase unique behaviors pre-catalyst, thiospinel...
Spin-polarization is known as a promising way to promote the anodic oxygen evolution reaction (OER), since intermediates and products endow spin-dependent behaviors, yet it rarely reported for ferromagnetic catalysts toward acidic OER practically used in industry. Herein, first spin-polarization-mediated strategy create net moment antiferromagnetic RuO2 via dilute manganese (Mn2+ ) (S = 5/2) doping enhancing activity electrolyte. Element-selective X-ray magnetic circular dichroism reveals...
We systematically investigate trends in carbon nitride structures targeting the lowest energy configuration of C3N4. Layered conformations, sp2-bonded, turn out to be more favorable than denser, sp3-bonded, networks. Among layered structures, those comprising heptazine motif are consistently lower when compared triazine-based models. Additional decrease is achieved by corrugation layers, driven avoiding repulsive interactions between nitrogen lone-pairs. Consequences such curvature for one...
The understanding of quantum correlations within catalysts is an active and advanced research field, absolutely necessary when attempting to describe all the relevant electronic factors in catalysis. In our previous research, we came conclusion that most promising interactions improve optimization technological applications based on magnetic materials are spin exchange (QSEI), nonclassical orbital mechanisms considerably reduce Coulomb repulsion between electrons with same spin. QSEI can...
Thorough analyses of structural factors in catalysis are interesting because they allow the massive prescreening potential optimum compositions. Overall, this article shows how orbital physics magnetic compositions relates with spin–lattice interactions and then band gaps bond lengths together become relevant descriptors catalytic oxygen technologies. Active electrocatalysts for evolution reaction (OER) include oxides metals at relatively high oxidation states, so chemisorbed molecular O2 is...
To reach a long term viable green hydrogen economy, rational design of active oxygen evolution reaction (OER) catalysts is critical. An important hurdle in this originates from the fact that reactants are singlet molecules, whereas molecule has triplet ground state with parallel spin alignment, implying magnetic order catalyst essential. Accordingly, multiple experimentalists reported positive effect external fields on OER activity ferromagnetic catalysts. However, it remains challenge to...
Computational chemistry is used to explore a mechanism for CO hydrogenation methane on iron carbides. As dissociation endothermic carbon terminated Fe5C2 (100) cuts, we path starting with the of surface, which liberates 4-fold sites adsorption and CO. The reaction cycle resembles Mars-van Krevelen oxidation reactions.
Abstract We have performed an in‐depth ab initio study of the magnetic structure within most active perovskites for oxygen evolution reaction. In all cases, ground state exhibits extended antiferromagnetic coupling in unit cell. Layered antiparallel alignment moments appears to be related their electrocatalytic activity. All calculated this paper show space‐separated charge‐transport channels depending on spin orientation. Comparing electronic structures with reported activities, we find a...
The oxygen evolution complex (OEC) of photosystem II (PSII) is intrinsically more active than any synthetic alternative for the reaction (OER). A crucial question to solve progress artificial photosynthesis understand influential interactions during water oxidation in PSII. We study principles interatomic electron transfer steps OER, with emphasis on exchange interactions, revealing influence delocalizing ferromagnetic spin potentials catalytic process. OEC found be an coupled mixed-valence...
Abstract The dioxygen molecule has two bound states, singlet and triplet, which are different in energy, lifetime, reactivity. In the context of oxygen electrocatalysis as applied to fuel cells water splitting involved O 2 is typically considered be exclusively its triplet ground state. However, applying spin-conservation rules for transformation between OH − /H reaction intermediates predicts an additional free energy barrier associated with required spin flip. As a result, conditions under...
Developing efficient catalysts is of paramount importance to oxygen evolution, a sluggish anodic reaction that provides essential electrons and protons for various electrochemical processes, such as hydrogen generation. Here, we report the evolution (OER) can be efficiently catalyzed by cobalt tetrahedra, which are stabilized over surface Swedenborgite-type YBCo
Do wide bite angles lead to high linear regioselectivity in hydroformylation, or is an electronic effect operative?
One of the main obstacles in implementation hydrogen fuel cells (HFC) lies efficiency loss due to overpotential oxygen reduction reaction (ORR). Nowadays, best catalysts for cathodes HFC are Pt3Co nanostructures. The superior activity these magnetic Pt-alloys, compared metallic platinum, correlates with milder chemisorption oxygenated intermediates on surfaces alloy. Quantum spin exchange interactions (QSEI), including interlayer coupling inner Co layers, determinant make active sites prone...
The definition of the interplay between chemical composition, electro-magnetic configuration and catalytic activity requires a rational study orbital physics behind active materials.
Abstract We have studied, by using ab initio calculations, the electronic properties of electro‐catalysts for oxygen evolution reaction (OER) with polarised density states caused localised spins in d shell. Oxygen is a molecule triplet state (i.e., outer electrons parallel spins), which means that p shell (↑O=O↑), and conduction band (t 2g n e g m ) will couple through exchange interactions, we think provide favourable conditions OER. compare perovskites CaCu 3 Fe 4 O 12 (CCF) Ba 0.5 Sr Co...