A5082619089- Catalytic Processes in Materials Science
- Catalysis and Hydrodesulfurization Studies
- Hydrogen Storage and Materials
- Advanced materials and composites
- Hydrogen embrittlement and corrosion behaviors in metals
- Advanced Chemical Physics Studies
- MXene and MAX Phase Materials
- Nuclear Materials and Properties
- Molecular Junctions and Nanostructures
- ZnO doping and properties
- Electronic and Structural Properties of Oxides
- Metal and Thin Film Mechanics
- Corrosion Behavior and Inhibition
- Fusion materials and technologies
- Electrochemical Analysis and Applications
- Gas Sensing Nanomaterials and Sensors
- Graphene research and applications
- Boron and Carbon Nanomaterials Research
- Arsenic contamination and mitigation
- Catalysis and Oxidation Reactions
- Space Satellite Systems and Control
- Random lasers and scattering media
- Copper-based nanomaterials and applications
- Mechanical and Thermal Properties Analysis
- Material Properties and Applications
Universidad Nacional del Sur
2011-2024
Instituto de Física del Sur
2012-2024
Centro Científico Tecnológico - Bahía Blanca
1999-2024
Consejo Nacional de Investigaciones Científicas y Técnicas
2000-2022
Centro Científico Tecnológico - Tucumán
2016
A systematic spin-polarized density functional theory (DFT) study of hydrogen interaction with pristine and Rh-decorated zigzag (8,0) single-walled carbon nanotubes (SWCNTs) was performed. The most stable decoration site for Rh atoms as well atomic molecular adsorption inside outside the SWCNT studied. Hydrogen energy in SWCNTs improved compared to that nanotubes. In addition, systems present a magnetic moment. Density states work function (WF) were computed bonding evolution electronic...
We studied the effect of K on adsorption and dissociation CO β-Mo2C (001) surface by density functional theory calculations. Molecular adsorbs more strongly Mo-terminated surfaces than C-terminated ones. Adsorption is energetically favorable in presence preadsorbed potassium. The molecule withdraws electron from surface, being extended K-doped surface. was also evaluated, reaction pathways were modeled, revealing that less one. For both surfaces, activation energy barrier for increases with...
Arsenic (As) contamination of water and foodstuff has motivated the development methods to sense, quantify, and/or remediate As in such samples. Nanoscale zero-valent iron (nZVI) particles have recently emerged as a suitable material for adsorbing As. In order enhance its performance, these nanoparticles were assembled into reduced graphene oxide (rGO) sheets via direct reduction yield nZVI/rGO materials. Transmission electron microscopy images showed that nZVI 7 nm mean particle size well...
We have studied the effect of K on adsorption and dissociation methyl iodide β-Mo2C(001) surface using density functional theory calculations, results were compared with experimental data. The most favorable sites for are 3-fold both clean K-promoted surface. changes in work function fit our model as molecule withdraws charge from C−I bond weakens when adsorbs surface, this is more noticeable to an I adsorbed atom a group energetically surfaces, but there lower activation barrier K-doped
The Fe–H interaction in the vicinity of a vacancy bcc iron was studied within framework density functional theory and findings compared with previous results obtained by semiempirical molecular orbital methods. Calculations were performed using an cluster containing 12 atoms vacancy. Geometry optimizations to find most stable positions for one two hydrogen atoms.
The semi-empirical atom superposition and electron delocalization molecular orbital (ASED-MO) theory was used to study the H-Fe interaction near a Fe vacancy. Calculations were carried out using clusters of type simulating absorption hydrogen vacancy located at centre cluster. formation H-H pairs also considered. Our calculations involve system in which experiments are difficult perform could contribute better understanding or insight based on microscopic exploration. results indicate that...
WO<sub>3</sub> nanowire on copper surfaces: structure and effects of oxygen vacancies the electronic structure.
Thin epitaxial layers of tungsten oxide on metal substrates are suitable as model systems for investigation chemical reactivity and catalytic properties. However, the ability to prepare system in situ is quite rare. Here we present a method highly ordered thin film Cu(1 1 0) single crystal substrate using physical vapor deposition reactive atmosphere atomic oxygen. The oxygen induced reconstruction copper gives rise unique self-organized 1D structures parallel with Cu[1 -1 0]...
A model was performed to simulate hydrogen diffusion and trapping on an Fe35 cluster with a (100) dislocation over three different paths, obtain the relative amount of atoms in sites along each path. The results indicate that locates preferentially surface zone void produced by dislocation. For energies greater than certain values depend path, concentration predominates region.