A5067777681- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- CO2 Reduction Techniques and Catalysts
- Advanced Chemical Physics Studies
- nanoparticles nucleation surface interactions
- Machine Learning in Materials Science
- Ionic liquids properties and applications
- Electrocatalysts for Energy Conversion
- Electrochemical Analysis and Applications
- Graphene research and applications
- Semiconductor materials and devices
- Quantum Dots Synthesis And Properties
- Glass properties and applications
- Nanocluster Synthesis and Applications
- Surface and Thin Film Phenomena
- Topological Materials and Phenomena
- Theoretical and Computational Physics
- Electronic and Structural Properties of Oxides
- Advanced battery technologies research
- Photonic Crystals and Applications
- Mesoporous Materials and Catalysis
- Gold and Silver Nanoparticles Synthesis and Applications
- Advanced Electron Microscopy Techniques and Applications
- Advanced Photocatalysis Techniques
- Catalysts for Methane Reforming
SLAC National Accelerator Laboratory
2019-2021
University of Milano-Bicocca
2014-2021
Stanford University
2018-2021
Interface (United States)
2018-2021
Technical University of Denmark
2019
Istituto Officina dei Materiali
2015-2018
Mylan (Switzerland)
2015-2018
Freie Universität Berlin
2015
Fritz Haber Institute of the Max Planck Society
2014-2015
Reducibility is an essential characteristic of oxide catalysts in oxidation reactions following the Mars–van Krevelen mechanism. A typical descriptor reducibility cost formation oxygen vacancy, which measures tendency to lose or donate it adsorbed species with consequent change surface composition, from MnOm MnOm–x. The reducibility, however, can be modified various ways: for instance, by doping and/or nanostructuring. In this review we consider additional aspect, related a metal/oxide...
Abstract We present a microkinetic model for CO (2) reduction (CO R) on Cu(211) towards C 2 products, based energetics estimated from an explicit solvent model. show that the differences in both Tafel slopes and pH dependence 1 vs activity arise their multi-step mechanisms. find depletion products observed at high overpotential to nd order of C-C coupling coverage, which decreases due competition pathway. further demonstrate fixed yield similar activities, facile kinetics Cu, suggests be...
Abstract Big data and artificial intelligence has revolutionized science in almost every field – from economics to physics. In the area of materials computational heterogeneous catalysis, this revolution led development scientific repositories, as well mining machine learning tools investigate vast space. The goal using these is establish a deeper understanding relations between properties activity, selectivity stability important figures merit catalysis. Based on insights, catalyst design...
A long-standing question in electrocatalysis is how the electrolyte pH affects catalytic activity of proton–electron transfer reactions. prime example for this hydrogen evolution/oxidation reaction (HER/HOR) over metal catalysts. While it has long been established that alkaline conditions result a more sluggish kinetics than acidic conditions, underlying reason trend remains contentious. We apply density functional calculations to evaluate prevailing hypotheses origin effect: shifts binding,...
Unmasking the glow of silver clusters Small stabilized by organic materials or inorganic surfaces can exhibit bright photoluminescence, but origin this effect has been difficult to establish, in part because are heterogeneous and contain many larger inactive clusters. Grandjean et al. studied zeolites, using x-ray excited optical luminescence monitor only emissive structures (see Perspective Quintanilla Liz-Marzán). Aided theoretical calculations, they identified electronic states four-atom...
Recently, there has been increasing evidence that CO oxidation on TiO2 supported Au catalysts proceeds predominantly via a Au-assisted Mars–van Krevelen mechanism for reaction temperatures of 80 °C and above. We here present results combined experimental theoretical study, aiming at the identification activated steps in this reaction. O2 multipulse experiments, performed temporal analysis products (TAP) reactor different between −80 +240 °C, revealed replenishment surface lattice oxygen...
Atomic carbon plays a role in steering selectivity electrochemical mono-/dioxide reduction. Appropriate binding strengths of CO and C, combined with four-fold sites, constitute fundamental features toward selective multicarbon production.
The adsorption of Ag and Au atoms Ag4 Au4 clusters on the stoichiometric TiO2 (anatase) ZrO2 (tetragonal) (101) surfaces has been investigated using DFT+U calculations with without inclusion van der Waals (vdW) forces. We considered effects vdW interactions physical properties adsorbed species three different approaches: two variants pairwise force field method proposed by Grimme (DFT+D2 DFT+D2′), vdW-DF in which contribution is expressed directly as a function electron density. results show...
Accurate theoretical simulation of electrochemical activation barriers is key to understanding electrocatalysis and guides the design more efficient catalysts. Providing a detailed picture proton transfer processes encounters several challenges: constant potential requirement during charge transfer, different time scales involved in processes, thermal fluctuation solvent. Hence, it prohibitively expensive computationally apply density functional theory (DFT) calculations modeling...
Abstract Nanoparticles have an immense importance in various fields, such as medicine, catalysis, and technological applications. exhibit a significant depression melting point their size goes below ≈10 nm. However, nanoparticles are frequently used high temperature applications catalysis where temperatures often exceed several 100 degrees which makes it interesting to study not only the depression, but also how progresses through particle. Using high‐resolution transmission electron...
Defects (O vacancies) and dopants (nitrogen niobium impurities) in titania zirconia affect the properties of adsorbed Ag Au clusters.
Abstract First‐row layered transition metal (oxy)(hydro)oxides (LTMOs) form an important class of earth‐abundant materials. They are well‐known as active alkaline oxygen evolution reaction (OER) catalysts, [1,5] and also often used metal‐ion battery anodes [6] or metal‐air bifunctional electrodes. [7] However, their electrochemical activities, particularly for the reduction (ORR), across whole 3d ‐element series remain largely unexplored. In this work, we perform a systematic screening these...
Graphitic-like ZnO bilayer films deposited on coinage metals Cu(111), Ag(111), and Au(111) have been studied by density functional theory calculations including dispersion corrections. The scope is to compare an equal footing the properties of three systems in particular nature metal/oxide interface. To this end we considered adsorption a CO probe molecule vibrational shifts induced ZnO/Cu(111), ZnO/Ag(111), ZnO/Au(111) compared unsupported wurtzite (101̅0) surface. We find that while...
A chemically stable bilayers of ${\mathrm{SiO}}_{2}$ (2D silica) is a new, wide band gap 2D material. Up till now graphene has been the only material where bending rigidity measured. Here we present inelastic helium atom scattering data from silica on Ru(0001) and extract first rigidity, $\ensuremath{\kappa}$, measurements for nonmonoatomic definable thickness. We find value $\ensuremath{\kappa}=8.8\text{ }\text{ }\mathrm{eV}\ifmmode\pm\else\textpm\fi{}0.5\text{ }\mathrm{eV}$ which same...
We use artificial intelligence methods to instantaneously predict the stability of atomic sites in nanoparticles having a wide range sizes, shapes, and compositions.
Abstract Real space image data of two-dimensional amorphous networks have become available in high resolution. We review a number systems regarding ring size distribution, pair correlation function and characteristic structural clusters. present similarities differences that can help identify general descriptors for amorphousness.
Reduced sintering of mass-selected Au clusters on SiO<sub>2</sub>by alloying with Ti.
The growth and microscopic characterization of two-dimensional germania films is presented. Germanium oxide monolayer were grown on Ru(0001) by physical vapor deposition subsequent annealing in oxygen. We obtain a comprehensive image the film structure combining intensity-voltage low-energy electron diffraction (I/V-LEED) ab initio density functional theory (DFT) analysis with atomic-resolution scanning tunneling microscopy (STM) imaging. For benchmarking purposes, bare substrate...
Abstract The self‐assembly behavior of five star‐shaped pyridyl‐functionalized 1,3,5‐triethynylbenzenes was studied at the interface between an organic solvent and basal plane graphite by scanning tunneling microscopy. mono‐ bipyridine derivatives self‐assemble in closely packed 2D crystals, whereas derivative with more bulky terpyridines crystallizes porous packing. DFT calculations a monopyridine on graphene, support proposed molecular model. also reveal formation hydrogen bonds nitrogen...