A5046781828- Electrocatalysts for Energy Conversion
- Molecular Junctions and Nanostructures
- Electrochemical Analysis and Applications
- Graphene research and applications
- Catalytic Processes in Materials Science
- nanoparticles nucleation surface interactions
- Advanced Chemical Physics Studies
- ZnO doping and properties
- COVID-19 Digital Contact Tracing
- Surface and Thin Film Phenomena
- Chemical and Physical Properties of Materials
- Fuel Cells and Related Materials
- COVID-19 epidemiological studies
- Data-Driven Disease Surveillance
- Copper-based nanomaterials and applications
- Carbon Nanotubes in Composites
- Gold and Silver Nanoparticles Synthesis and Applications
- Nanocluster Synthesis and Applications
- Electronic and Structural Properties of Oxides
- 2D Materials and Applications
- Machine Learning in Materials Science
- Boron and Carbon Nanomaterials Research
- MXene and MAX Phase Materials
- CO2 Reduction Techniques and Catalysts
- Electron and X-Ray Spectroscopy Techniques
Consejo Nacional de Investigaciones Científicas y Técnicas
2013-2024
Universidad Nacional de Córdoba
2014-2024
Centro Científico Tecnológico - Tucumán
2019
Centro Médico Sanitas Córdoba
2018
Fundación Medina
2017
Universität Ulm
2009-2016
Watching graphene grow The growth of on metal surfaces can be catalyzed by mobile surface atoms. Patera et al. used a high-speed scanning tunneling microscope to image the islands nickel surface. High temperatures caused carbon diffuse surface, where atoms edges islands. Molecular dynamics and density functional theory calculations provide mechanistic insights into reaction steps. Science , this issue p. 1243
Abstract We investigate hydrogen evolution on plain and nanostructured electrodes with a theory developed by us. On involving transition metals the most strongly adsorbed is often only spectator, while reaction proceeds via weakly species. For Pt(111) isotherms for both species are calculated. explain why nanostructure consisting of monolayer Pd Au(111) good catalysts, predict that Rh/Au(111) should be even better. Our calculations fair number in agreement experiment.
We report the synthesis, structural characterization, and atomistic simulations of AgPd–Pt trimetallic (TM) nanoparticles. Two types structure were synthesized using a relatively facile chemical method: multiply twinned core–shell, hollow particles. The nanoparticles small in size, with an average diameter 11 nm narrow distribution, their characterization by aberration corrected scanning transmission electron microscopy allowed us to probe particles at level. In some nanoparticles, formation...
The harnessing of plasmon-induced hot carriers promises to open new avenues for the development clean energies and chemical catalysis. extraction before thermalization recombination is fundamental importance obtain appealing conversion yields. Here, carrier injection in paradigmatic Au-TiO2 system studied by means electronic electron-ion dynamics. Our results show that pure features (without considering many-body interactions or dissipation environment) contribute electron-hole separation...
The scouting of alternative plasmonic materials able to enhance and extend the optical properties noble metal nanostructures is on rise. Aluminum endowed with a set interesting which turn it into an attractive material. Here we present electronic features different aluminum stemming from multilevel computational study. Molecular Dynamics (MD) simulations using reactive force field (ReaxFF), carefully validated Density Functional Theory (DFT), were employed mimic oxidation icosahedral...
We have investigated the stability and catalytic activity of epitaxial overlayers rhodium on Au(111) Pd(111). Both surfaces show a strong affinity for hydrogen. calculated energy adsorption both strongly more weakly adsorbed species; latter is intermediate in hydrogen evolution reaction. activation (Volmer reaction) recombination (Tafel are very low, suggesting that these excellent catalysts.
Recently, we have proposed a unified model for electrochemical electron transfer reactions which explicitly accounts the electronic structure of electrode. It provides framework describing whole course bond‐breaking transfer, explains catalytic effects caused by presence surface d bands. In application on real systems, parameters this model—interaction strengths, densities states, and energies reorganization—are obtained from density functional theory (DFT). opportunity, review our main...
We report here that nanofluids of copper capped by graphene have an improved thermal conductivity compared to the Cu nanofluids, being up close 30 times higher for graphene-trilayered NPs.
Atomistic computer simulations on the generation of nanotunnels graphite and subsequent immobilization gold nanoparticles are presented in this work.
A plethora of measures are being combined in the attempt to reduce SARS-CoV-2 spread. Due its sustainability, contact tracing is one most frequently applied interventions worldwide, albeit with mixed results. We evaluate performance digital for different infection detection rates and response time delays. also introduce analyze a novel strategy we call prevention, which emits high exposure warnings smartphone users according Bluetooth-based counting. model effect both strategies on...
In the search for new mechanisms to improve and control mechanical properties of nanostructures, idea tuning strength through composition is appealing because extensive experimental availability nanoparticles with segregated configurations, such as core–shell nanoparticles. However, not much known about deformation mechanism these types systems lack correlation between theoretical predictions observations. this work, we investigate atomistic response Au–Pd Pd nanocubes under indentation,...
We have investigated the decoration of step-edges HOPG by Ag, Au and Pt using experimental theoretical approaches. Metallic nanowires can be formed on bare or functionalized step-edges. Energy dispersion analysis indicates presence oxygenated groups. The experiments showed that obtained with three metals along step-edges, but shapes morphologies are very different. found interaction between metal wires carbon follows sequence: > Ag. electronic redistribution atoms participating in bond...
In this paper, we report on calculations of the orbital overlap between Fe(III) and Cr(III) aquacomplexes different electrode surfaces: Cu(111), Ag (111), Au(111), Pt(111), corresponding monatomic wires. The electronic structure monocrystalline surfaces nanowires are described in terms spillover density states at Fermi level obtained from periodic functional theory (DFT) calculations. transmission coefficients (κ) characterizing first stage outer-sphere electron transfer for reduction...
New theoretical evidence suggests that ZnO wurtzite nanowires transform to a body-centered-tetragonal structure under tensile loading at 600 K.
The structural and mechanical properties of single-and multi-walled carbon nanotubes filled with iron nanowires are studied using a recent parameterization the modified embedded atom model.We have analyzed effect different crystal structures (bcc fcc) inside topographies.We computed strain energy versus curves for pure systems: Fe nanowires, Fe-filled nanotubes.A noticeable difference is found when these monatomic systems joined to form iron-capped where multi-layers graphite added nanotubes.
The stability of Cu, Ag, Au, Ni, Pd, and Pt nanowires supported on graphite steps is investigated by density functional theory. Two step borders are examined: armchair zigzag. It was found that the wires more stable than coinage metal ones zigzag configuration most energetically favored. adsorption hydrogen such systems also studied. In graphite-supported reaction occurs wire, while in adsorbs directly steps, breaking bond between wire step. Our results suggest that, early stages formation,...