Publications associées à Transition from Mn4+ to Mn3+ induced by surface reconstruction at lambda-MnO2(001)

Publications associées (33)

Microstructure - Electrochemical Surface Reactivity Relationship of Electrochemically Grown Manganese Oxides Films

This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...

EPFL2024

Mechanistic Insights on Functionalization of Graphene with Ozone

Nicola Marzari, Kumar Varoon Agrawal, Shiqi Huang, Shaoxian Li, Kuang-Jung Hsu, Luc Sébastien Bondaz, Nicéphore Arthur François Bonnet

The exposure of graphene to O-3 results in functionalization of its lattice with epoxy, even at room temperature. This reaction is of fundamental interest for precise lattice patterning, however, is not well understood. Herein, using van der Waals density ...

Amer Chemical Soc2023

Correlating cryo-super resolution radial fluctuations and dual-axis cryo-scanning transmission electron tomography to bridge the light-electron resolution gap

Prabhu Prasad Swain

Visualization of organelles and their interactions with other features in the native cell remains a challenge in modern biology. We have introduced cryo-scanning transmission electron tomography (CSTET), which can ac-cess 3D volumes on the scale of 1 micro ...

Elsevier2023

Ultrafast Electron Microscopy of Nanoscale Charge Dynamics in Semiconductors

Fabrizio Carbone, Ivan Madan, Giovanni Maria Vanacore, Simone Gargiulo, Francesco Barantani

The ultrafast dynamics of charge carriers in solids plays a pivotal role in emerging optoelectronics, photonics, energy harvesting, and quantum technology applications. However, the investigation and direct visualization of such nonequilibrium phenomena re ...

AMER CHEMICAL SOC2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Measuring the electron energy distribution in tokamak plasmas from polarized electron cyclotron radiation

Arsène Stéphane Tema Biwole

In this doctoral thesis, a promising technique has been used for the measurement of non-thermal electrons in TCV. The technique employs a Vertical viewing ECE to more easily discriminate the radiation according to the energy of the electrons. Successful ...

EPFL2023

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Manhui Wei, Andreas Züttel, Kangning Zhao, Liping Zhong, Thi Ha My Pham, Youngdon Ko

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Royal Society of Chemistry2023

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Nicola Marzari, Giovanni Pizzi, Sebastiaan Philippe Huber, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Jusong Yu

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films

Duncan Thomas Lindsay Alexander, Bernat Mundet

The discovery of superconductivity in doped infinite-layer nickelate thin films has brought increased attention to the behavior of the doped perovskite phase. Despite this interest, the majority of existing studies pertain to hole-doped perovskite rare-ear ...

WILEY2023

Stabilizing Unusual Oxidation States of Lanthanides in Molecular Complexes: Synthesis, Properties, and Reactivity

Aurélien René Willauer

The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...

EPFL2022

Intrinsic Polarization Super Junctions: Design of Single and Multichannel GaN Structures

Amirmohammad Miran Zadeh, Elison de Nazareth Matioli, Luca Nela, Catherine Erine

Super junctions (SJs) have enabled unprecedented performance in Silicon power devices, which could be further improved by applying this concept to wide bandgap semiconductors like gallium nitride (GaN). Currently, polarization super junctions (PSJs) are th ...

2022

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Many-Body Study of Iron(III)-Bound Human Serum Transferrin br

Edward Baxter Linscott

We present the very first density functional theory and dynamical meanfield theory calculations of iron-bound human serum transferrin. Peaks in the optical conductivity at250, 300, and 450 nm were observed, in line with experimental measurements. Spin mult ...

2022

Ultrafast Transverse Modulation of Free Electrons by Interaction with Shaped Optical Fields

Phoebe Marie Tengdin, Fabrizio Carbone, Thomas La Grange, Ivan Madan, Giovanni Maria Vanacore, Simone Gargiulo, Francesco Barantani, Alexey Sapozhnik, Veronica Leccese

Spatiotemporal electron-beam shaping is a bold frontier of electron microscopy. Over the past decade, shaping methods evolved from static phase plates to low-speed electrostatic and magnetostatic displays. Recently, a swift change of paradigm utilizing lig ...

AMER CHEMICAL SOC2022

In situ work function measurements of W, WO3 nanostructured surfaces

Francisco Sanchez

Surface nanostructuring enables the fabrication of materials with highly desirable properties. Nanostructured tungsten surfaces have potential applications in solar water splitting. Exposing a polished tungsten surface to helium plasma induces various surf ...

ELSEVIER SCIENCE SA2022

Stabilization of high-spin Mn ions in tetra-pyrrolic configuration on copper

Magalí Alejandra Lingenfelder

By means of Mn-Cu transmetalation, we incorporated Mn atoms in an array of TCNQ (7,7,8,8-tetracyanoquinodimethane) grown on Cu(100), forming a long range ordered and commensurate metal-organic coordination network (MOCN). Preliminary Sn alloying of the Cu( ...

ELSEVIER2021

Piecewise linear interface-capturing volume-of-fluid method in axisymmetric cylindrical coordinates

Andreas Pautz, Lubomír Bures

The paper describes a novel implementation of the piecewise linear interface-capturing volume-of-fluid method (PLIC-VOF) in axisymmetric cylindrical coordinates. The principal innovative feature involved in this work is that both the forward and inverse re ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2021

Study of He/Ne+Ar, Kr, N2, H2, D2 Chemi-Ionization Reactions by Electron Velocity-Map Imaging

Andreas Osterwalder, Junwen Zou, Sean Dennis Steven Gordon, Silvia Tanteri

The chemi-ionization of Ar, Kr, N2, H2, and D2 by Ne(3P2) and of Ar, Kr, and N2 by He(3S1) was studied by electron velocity map imaging (e-VMI) in a crossed molecular beam experiment. A curved magnetic hexapole was used to state-select the metastable speci ...

2021

Time- and Angle-Resolved Photoelectron Spectroscopy of Solar Materials

Serhii Polishchuk

Natural foundations defining the manner in which a solid material interacts with optical radiation are primarily encoded in the material's momentum-dependent band structure and the microscopic details of the electron-lattice interactions. An access to this ...

EPFL2021

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Andrea Grisafi, Jigyasa Nigam

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021