A5022371820- Catalytic Processes in Materials Science
- Advanced Chemical Physics Studies
- Electronic and Structural Properties of Oxides
- Electrocatalysts for Energy Conversion
- Advancements in Battery Materials
- ZnO doping and properties
- Advanced Battery Materials and Technologies
- Surface and Thin Film Phenomena
- Semiconductor materials and devices
- Copper-based nanomaterials and applications
- Advanced Battery Technologies Research
- Catalysis and Oxidation Reactions
- Electrochemical Analysis and Applications
- Physics of Superconductivity and Magnetism
- nanoparticles nucleation surface interactions
- Advanced battery technologies research
- Magnesium Oxide Properties and Applications
- Ammonia Synthesis and Nitrogen Reduction
- Chemical and Physical Properties of Materials
- CO2 Reduction Techniques and Catalysts
- Advancements in Solid Oxide Fuel Cells
- Crystallization and Solubility Studies
- Machine Learning in Materials Science
- X-ray Diffraction in Crystallography
- Fuel Cells and Related Materials
Massachusetts Institute of Technology
2016-2025
University of Milano-Bicocca
2014-2025
IIT@MIT
2017-2021
Cambridge Electronics (United States)
2019-2021
Istituto Officina dei Materiali
2014-2018
Mylan (Switzerland)
2016
National Energy Technology Laboratory
2016
Istituto Nazionale di Fisica Nucleare, Sezione di Milano
2014
University of Milan
2003-2013
Fritz Haber Institute of the Max Planck Society
2008-2011
Understanding reactions at the electrode/electrolyte interface (EEI) is essential to developing strategies enhance cycle life and safety of lithium batteries. Despite research in past four decades, there still limited understanding by what means different components are formed EEI how they influence layer properties. We review findings used establish well-known mosaic structure model for (often referred as solid electrolyte interphase or SEI) on negative electrodes including lithium,...
This work experimentally identifies the charge-transfer energy as a key factor governing catalytic oxygen evolution reaction (OER) activity and mechanism across wide range of perovskite chemistries.
Surface structural transitions and active sites are identified using X-ray scattering density functional theory.
The chemical activity of supported metal nanoclusters is enhanced by electronic charging induced the interaction with surface defects. We use density functional theory plane wave calculations to show that atoms high electron affinity like Au possible also in absence defects atom deposition on ultrathin MgO films (1 3 layers) grown Mo(100). $6s$ level falls below Fermi Mo, leading transfer from Mo direct tunneling through insulating film. effect not observed for Pd, whose $5s$ empty just...
The arrangement of single gold and palladium atoms deposited on the surface a 3 monolayer thin film MgO was investigated using low-temperature scanning tunneling microscopy. While Pd are arranged in random fashion, Au forms an ordered array surface. long-range ordering as well microscopy appearance can be explained by partial charge transfer from substrate to predicted recently density functional theory calculations [Phys. Rev. Lett. 94, 226104 (2005)10.1103/PhysRevLett.94.226104]. In...
Carbonate oxidation <italic>via</italic> dehydrogenation on LiNi<sub>0.8</sub>Co<sub>0.1</sub>Mn<sub>0.1</sub>O<sub>2</sub> at voltages as low 3.8 V<sub>Li</sub> was revealed by <italic>in situ</italic> FT-IR measurements.
Understanding the effect of electrode-electrolyte interface (EEI) on kinetics electrode reaction is critical to design high-energy Li-ion batteries. While electrochemical impedance spectroscopy (EIS) used widely examine in batteries, ambiguities exist physical origin EIS responses for composite electrodes. In this study, we performed measurement by using a three-electrode cell with mesh-reference electrode, avoid counter and artefactual due asymmetric configuration, or oxide-only working...
The CO_{2} electro-reduction reaction (CORR) is a promising avenue to convert greenhouse gases into high-value fuels and chemicals, in addition being an attractive method for storing intermittent renewable energy. Although polycrystalline Cu surfaces have long known be unique their capabilities of catalyzing the conversion higher-order C1 C2 fuels, such as hydrocarbons (CH_{4}, C_{2}H_{4} etc.) alcohols (CH_{3}OH, C_{2}H_{5}OH), product selectivity remains challenge. In this study, we select...
Ionic conductivity and stability of Li-ion conductors are rationalized on the same footing using lattice-dynamics descriptors.
The production of molecular hydrogen by catalyzing water splitting is central to achieving the decarbonization sustainable fuels and chemical transformations. In this work, a series structure-making/breaking cations in electrolyte were investigated as spectator evolution oxidation reactions (HER/HOR) pH range 1 14, whose kinetics was found be altered up 2 orders magnitude these cations. exchange current density HER/HOR shown increase with greater structure-making tendency order Cs+ < Rb+ K+...
ConspectusThe transition from fossil fuels to renewable energy requires the development of efficient and cost-effective storage technologies. A promising way forward is harness intermittent sources, such as solar wind, perform (electro)catalytic reactions generate fuels, thus storing in form chemical bonds. However, current catalysts rely on use expensive, rare, or geographically localized elements, platinum. Widespread adoption new technologies hinges discovery materials containing...
The attention toward single-atom catalysts (SACs) for electrochemical processes is growing at an impressive pace. Electronic structure calculations play important role in this race by providing proposals of potentially relevant based on screening studies or the identification descriptors chemical activity. So far, almost all these predictions ignore a crucial aspect design catalyst: its stability. We propose simple yet general first-principles approach to predict stability SACs under working...
Changes in the work function $\ensuremath{\Phi}$ of metal surfaces upon deposition ultrathin oxide films have been studied by means band structure density functional theory calculations. Four systems considered: $\mathrm{MgO}∕\mathrm{Ag}(100)$, $\mathrm{MgO}∕\mathrm{Mo}(100)$, ${\mathrm{TiO}}_{2}∕\mathrm{Mo}(100)$, and ${\mathrm{SiO}}_{2}∕\mathrm{Mo}(112)$. $\mathrm{MgO}$ induce a decrease 1 to $2\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ compared clean substrate; ${\mathrm{SiO}}_{2}$...
Using the ab initio total energy method based on gradient-corrected local density approximation we have modeled experimentally observed ( $3\ifmmode\times\else\texttimes\fi{}2$) water monolayer MgO (100) surface. The lateral interactions between adsorbed molecules, formation of hydrogen bonds, and resulting strong dimerization adsorbate promote dissociation two out six molecules in surface unit cell. Although, theoretical grounds, a defective has been already reported, this is first evidence perfect
Thickness matters: Ultrathin oxide films on metals can greatly enhance catalytic activity, for example, in CO oxidation an FeO(111) film grown a Pt(111) substrate. Under the reaction conditions, bilayer FeO restructures to form trilayer OFeO (see picture). Experimental evidence structure/morphology of and theoretical modeling mechanism its formation surface are presented.
We present a simple and generalizable synthetic route toward phase-pure, monodisperse transition-metal-substituted ceria nanoparticles (M0.1Ce0.9O2-x, M = Mn, Fe, Co, Ni, Cu). The solution-based pyrolysis of series heterobimetallic Schiff base complexes ensures rigorous control the size, morphology composition 3 nm M0.1Ce0.9O2-x crystallites for CO oxidation catalysis other applications. X-ray absorption spectroscopy confirms dispersion aliovalent (M(3+) M(2+)) transition metal ions into...