A5053751738- Advanced Chemical Physics Studies
- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Molecular Junctions and Nanostructures
- Polyoxometalates: Synthesis and Applications
- Electrocatalysts for Energy Conversion
- nanoparticles nucleation surface interactions
- Spectroscopy and Quantum Chemical Studies
- X-ray Diffraction in Crystallography
- Fullerene Chemistry and Applications
- Electrochemical Analysis and Applications
- Metal-Organic Frameworks: Synthesis and Applications
- Surface Chemistry and Catalysis
- Surface and Thin Film Phenomena
- Boron and Carbon Nanomaterials Research
- Crystallization and Solubility Studies
- Nanocluster Synthesis and Applications
- Graphene research and applications
- Ammonia Synthesis and Nitrogen Reduction
- Gas Sensing Nanomaterials and Sensors
- Inorganic Fluorides and Related Compounds
- Diamond and Carbon-based Materials Research
- Asymmetric Hydrogenation and Catalysis
- Organic and Molecular Conductors Research
- Carbon dioxide utilization in catalysis
Universitat Rovira i Virgili
2010-2025
University of California, Davis
2010
Clemson University
2010
Institució Catalana de Recerca i Estudis Avançats
2005
Institut Català d'Investigació Química
2005
Laboratoire de Chimie
2005
Centre National de la Recherche Scientifique
1990-2005
École Normale Supérieure de Lyon
2005
Universitat de Barcelona
1988-2004
Istituto Nazionale per la Fisica della Materia
2000
Periodic density functional theory (DFT) calculations using plane waves have been performed to systematically investigate the adsorption and relative stability of ammonia its dehydrogenated species on Pt(111) Pt(100) surfaces. Different geometries positions studied, in each case, equilibrium configuration has determined by relaxation system. The vibrational spectra various fragments computed, band assignments compared detail with available experimental data. NH3 (on top) NH2 (bridge) is more...
An extensive study of the redox properties metal nitride endohedral fullerenes (MNEFs) based on DFT computational calculations has been performed. The electronic structure singly oxidized and reduced MNEFs thoroughly analyzed first anodic cathodic potentials, as well electrochemical gaps, have predicted for a large number M(3)N@C(2n) systems (M=Sc, Y, La, Gd; 2n=80, 84, 88, 92, 96). In particular, that include thermal entropic effects correctly predict different behavior two isomers (I(h)...
A systematic theoretical study of the adsorption CO on Pt{100}, Pt{110}, and Pt{111} surfaces is presented. The calculated equilibrium geometries vibrational frequencies have been found to be rather independent cluster model chosen represent surface. However, interaction energies are very sensitive surface model. analysis chemisorption bond has carried out by means constrained space orbital variation, CSOV, projection operator techniques. These reveal that bonding interactions dominated...
A theoretical study of the structural parameters, interaction energies, and bonding mechanism CO NO to a Pd center located in two copper-rich bimetallic PdCu(111) surfaces several coordination positions Pd(111) surface is reported. For CO, nature predominantly covalent, analysis variations through series used interpret experimentally observed decrease CO/PdCu energy with increase copper percentage alloy, insensitivity C−O stretch frequency composition central environment, linear correlation...
Structural and electrochemical property correlations of metallic nitride endohedral metallofullerenes (MN EMFs) were studied in detail. The properties these compounds are strongly dependent on the symmetry carbon cage and, except for Sc3N cluster, independent nature cluster due to localization HOMO LUMO cage. X-ray structure Gd3N@C86 shows that obeys isolated pentagon rule uses a with D3 symmetry, agreement previously published data Tb3N@C86, only other structurally characterized C86 MN EMF....
Understanding the molecular-level properties of electrochemically active ions at operating electrode-electrolyte interfaces (EEI) is key to rational development high-performance nanostructured surfaces for applications in energy technology. Herein, an electrochemical cell coupled with ion soft landing employed examine effect "atom-by-atom" metal substitution on activity and stability well-defined redox-active anions, PMo xW12- xO403- ( x = 0, 1, 2, 3, 6, 9, or 12) ionic liquid EEI. A...
In this paper a theoretical study of the bonding mechanism between heteroatoms PdCu alloys using cluster models and several ab initio methods is reported. Models Pd8Cu92(111) Pd40Cu60(111) surfaces have been analyzed. For these Cu-rich alloys, we find that surface Pd centers are negatively charged. The net charge increases with Cu/Pd atomic ratio alloy in parallel decrease 4d electronic population. influence bimetallic bond on structure core, valence, Fermi levels discussed, apparent...
The hydrogenation of 1,3-butadiene to different C4H8 species on both Pd(111) and Pt(111) surfaces has been studied by means periodic slabs DFT. We report the adsorption structures for various mono- dihydrogenated butadiene intermediates adsorbed metal surfaces. Radical are more clearly stabilized Pt than Pd. pathways leading these radicals have investigated compared those producing 1-butene 2-butene species. On palladium, formation butenes seems be favored, in agreement with high selectivity...
Heterogenization of polyoxometalate clusters by means adsorption on surfaces is a necessary step prior to their use in heterogeneous catalysis and other applications. Herein, we introduce general strategy model the polyoxometalates surfaces, combining periodic DFT calculations with classical molecular dynamics simulations so as include effects counterions solvent molecules. The specific case that discuss here spontaneous reduction archetypal α-[SiW12O40]4− Keggin anion adsorbed silver...
Density functional calculations in combination with cluster and slab models (periodic super-cell approach) were used to investigate the bonding chemistry SO2 on Cu(100). For small coverages of SO2, stability different modes increases according η1-S<η2-S,O<η2-O,O<η3-S,O,O sequence. Large make impossible η3-S,O,O bonding, under such conditions most stable conformations involve η2-O,O or η2-S,O bonding. These adsorption geometries can be expected when is coadsorbed...
Spectroelectrochemical experiments and density functional theory (DFT) based calculations are combined to elucidate the nature of species adsorbed when a perchloric acid solution saturated with carbon dioxide is in contact well-defined electrode surfaces. Previous results reported for Pt(111) revised completed new data palladium monolayer deposited on electrode. From DFT from potential pH dependent behavior main adsorbate vibrational bands, it suggested that, potentials below 0.65 V,...
A combined in situ spectroelectrochemical and theoretical study of CO adsorbed on clean palladium-covered Pt(111) single-crystal electrodes is presented. The spectra the Pd supported show different bands corresponding to C−O stretching mode that are assigned with help density functional cluster model calculations. For electrode a palladium coverage close monolayer, resulting can be interpreted by using pure only. shift higher vibrational frequencies observed which increases increasing...
Among molecular building blocks, metal oxide cluster anions and their countercations provide multiple options for the self-assembly of functional materials. Currently, however, rational design concepts are limited to electrostatic interactions with or organic attachment subsequent reactions functionalized ligands. We now demonstrate that bridging μ-oxo linkages can be used string together a bifunctional Keggin anion block, [PNb2Mo10O40]5- (1), diniobium(V) analogue [PV2Mo10O40]5- (2)....