A5079538646- nanoparticles nucleation surface interactions
- Crystallization and Solubility Studies
- Electrocatalysts for Energy Conversion
- X-ray Diffraction in Crystallography
- Catalytic Processes in Materials Science
- Boron and Carbon Nanomaterials Research
- Conducting polymers and applications
- Advanced battery technologies research
- Radical Photochemical Reactions
- Machine Learning in Materials Science
- Electron and X-Ray Spectroscopy Techniques
- Catalysis and Hydrodesulfurization Studies
- Sulfur-Based Synthesis Techniques
- ZnO doping and properties
- Gas Sensing Nanomaterials and Sensors
- Organic Light-Emitting Diodes Research
- Fuel Cells and Related Materials
- Catalytic C–H Functionalization Methods
- Luminescence and Fluorescent Materials
- Hydrogen Storage and Materials
IMDEA Materials
2022-2025
Universidad Complutense de Madrid
2021-2025
SLAC National Accelerator Laboratory
2024
Stanford University
2024
Instituto de Ciencia y Tecnología de Polímeros
2021
Universidad de Burgos
2020
The influence of different surface coverages and the effect biaxial elastic strains on catalytic properties for hydrogen evolution reaction (HER) oxygen reduction (ORR) were analyzed example a Au fcc(111) surface. adsorption energies H, O, OH corresponding intermediate reactions obtained by density functional theory calculations. While H O energy increases with coverage, lowest was observed at 0.5~ML. Then, after applying strains, trends unstrained slab maintained three adsorbates. Although...
The effect of elastic strains on the catalytic activity for hydrogen evolution reaction (HER) and oxygen reduction (ORR) was analyzed thirteen late transition metals: eight (111) surfaces fcc metals (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) five (0001) hcp (Co, Zn, Cd, Ru, Os). corresponding adsorption energies different intermediate reactions up to dictated by mechanical stability limits were previously obtained means density functional theory calculations. It found that can be used tune reducing...
The influence of elastic strains on the adsorption H, O, and OH (111) surfaces 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) (0001) 3 hcp (Co, Zn, Cd) transition metals was analyzed by means density functional theory calculations. To this end, surface slabs were subjected to different strain states (uniaxial, biaxial, shear, a combination them) up dictated mechanical stability limits indicated phonon It found that energy followed predictions d-band but -- surprisingly variations in only depended...
A machine learning algorithm was trained with a DFT database of H, O, and OH adsorption energies into pure metals bimetallic compounds including the effect elastic strains to discover new intermetallic catalysts for HER ORR.
Herein, we harness the combination of two photocatalytic reactions, promoted by new Ir(<sc>iii</sc>) photosensitizers, for direct access to 3-thiocyanato indoles from indolines in a one-pot process.
The influence of elastic strains on the adsorption processes seven adsorbates (H, C, N, O, CO, NO, and H) onto surface Pt(111) PtO2 (110) has been investigated using density functional theory (DFT) simulations. total energy was decomposed into mechanical electronic contributions. Our results indicate that strain in metals affects by modifying structure rather than changing physical space where atoms reside after adsorption. In fact, contribution to Pt negligible compared interaction...