Publications by Daniele Passerone

Asymmetric Elimination Reaction on Chiral Metal Surfaces

Harald Brune, Roland Widmer, Samuel Thomas Stolz, Martina Danese, Daniele Passerone

The production of enantiopure materials and molecules is of uttermost relevance in research and industry in numerous contexts, ranging from nonlinear optics to asymmetric synthesis. In the context of the latter, dehalogenation, which is an essential reacti ...

Wiley-V C H Verlag Gmbh2021

Materials Cloud, a platform for open computational science

Sebastiaan Philippe Huber, Nicola Marzari, Fernando Gargiulo, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Christoph Leopold Talirz, Elsa Passaro, Casper Welzel Andersen, Daniele Passerone

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

2020

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Xinyu Zhang, Nicola Marzari, Piyush Agrawal, Matteo Cococcioni, Artur Braun, Iurii Timrov, Daniele Passerone

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

AMER PHYSICAL SOC2020

Structure and properties of edge dislocations in BiFeO3

Cécile Hébert, Piyush Agrawal, Rolf Erni, Daniele Passerone

Edge dislocations are frequently found in epitaxial BiFeO3 multiferroic thin films and are expected to exhibit distinctive and localized magnetoelectric properties. However, an exhaustive characterization of these dislocations at the atomic level has to da ...

AMER PHYSICAL SOC2019

Open-Shell Nonbenzenoid Nanographenes Containing Two Pairs of Pentagonal and Heptagonal Rings

Anne-Clémence Corminboeuf, Alberto Fabrizio, Daniele Passerone

Nonbenzenoid carbocyclic rings are postulated to serve as important structural elements toward tuning the chemical and electronic properties of extended polycyclic aromatic hydrocarbons (PAHs, or namely nanographenes), necessitating a rational and atomical ...

AMER CHEMICAL SOC2019

Band Gap of Atomically Precise Graphene Nanoribbons as a Function of Ribbon Length and Termination

Christoph Leopold Talirz, Daniele Passerone

We study the band gap of finite NA=7 armchair graphene nanoribbons (7-AGNRs) on Au(111) through scanning tunneling microscopy/spectroscopy combined with density functional theory calculations. The band gap of 7-AGNRs with lengths of 8 nm and more is conver ...

WILEY-V C H VERLAG GMBH2019

Direct Evidence of Surface Reduction in Monoclinic BiVO4

Cécile Hébert, Piyush Agrawal, Rolf Erni, Daniele Passerone

Local measurements of the oxidation state of vanadium in monoclinic BiVO4 particles by means of electron energy-loss spectroscopy in scanning transmission electron microscopy reveal a pronounced surface reduction: within a 5-nm-thick shell, the oxidation s ...

Amer Chemical Soc2015

Adsorption of Small Hydrocarbons on the Three-Fold PdGa Surfaces: The Road to Selective Hydrogenation

Harald Brune, Jan Prinz, Roland Widmer, Daniele Passerone

Intermetallic compounds are a promising class of materials as stable and selective heterogeneous catalysts. Here, the (111) and (-1-1-1) single crystal surfaces of the PdGa intermetallic compound were studied as model catalysts with regard to the selective ...

American Chemical Society2014

Interface-confined mixing and buried partial dislocations for Ag bilayer on Pt(111)

Harald Brune, Daniele Passerone

The trigonal strain-relief pattern formed by an Ag bilayer on Pt(111) is a prominent example for dislocation networks and their use as nanotemplates. However, its atomic structure has not been solved. Combining scanning tunneling microscopy, low-energy ion ...

Amer Physical Soc2012

Isolated Pd Sites on the Intermetallic PdGa(111) and PdGa($\bar 1$ $\bar 1$ $\bar 1$) Model Catalyst Surfaces

Harald Brune, Jan Prinz, Roland Widmer, Daniele Passerone

Wiley-Blackwell2012