Publications associées à The nature of the nonmetal-metal transition in LixCoO2 oxide

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

Amer Chemical Soc2024

Layered metals as polarized transparent conductors

Philip Johannes Walter Moll, Matthias Carsten Putzke, Chunyu Guo, Maja Deborah Bachmann

The quest to improve transparent conductors balances two key goals: increasing electrical conductivity and increasing optical transparency. To improve both simultaneously is hindered by the physical limitation that good metals with high electrical conducti ...

Nature Portfolio2023

Modeling the Ga/As binary system across temperatures and compositions from first principles

Michele Ceriotti, Giulio Imbalzano

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to ach ...

AMER PHYSICAL SOC2021

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Seyedmohamad Moosavi, Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

In situ nanoscale studies of copper-based catalysts for carbon dioxide electroreduction

Karla Banjac

The urgency of climate change demands the simultaneous removal of carbon dioxide from the atmosphere and the transition to renewable energy sources. This aim is realizable through electrochemical reduction of carbon dioxide (CO2RR), which is a promising ro ...

EPFL2021

Atomic scale investigations of fracture in metal alloys

Eleanor Yi Kei Mak

The demand for metal alloys with superior structural performance in industrial applications continues to increase, as does the need for more-energy efficient materials and methods. Many materials that are otherwise attractive for structural applications ar ...

EPFL2021

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Oxygen evolution reaction catalyzed by first-row transition metal oxides: stability and mechanism

Aliki Moysiadou

Water splitting offers the opportunity for storing solar energy and, thus, producing carbon-neutral and renewable solar fuels. The process, known as artificial photosynthesis, is limited by the electrocatalytic conversion of water into molecular oxygen. El ...

EPFL2020

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Edoardo Martino

The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...

EPFL2020

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Iurii Timrov

The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approxim ...

AMER PHYSICAL SOC2020

Length scales of interfacial coupling between metal and insulator phases in oxides

Jean-Marc Triscone, Duncan Thomas Lindsay Alexander, Bernat Mundet

The characteristic length scale and mechanism of the metal-insulator transition in nickelate superlattices is addressed, with implications for the design of oxide electronics. ...

NATURE PUBLISHING GROUP2020

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Catalytic Hydrogen Evolution by Molybdenum-Based Ternary Metal Sulfide Nanoparticles

Hubert Girault

The search for highly active earth-abundant elements and nonexpensive catalysts for hydrogen evolution reaction is a vital and demanding task to minimize energy consumption. Transition metals incorporated into molybdenum sulfides are promising candidates f ...

AMER CHEMICAL SOC2019

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

Topological phonons and thermoelectricity in triple-point metals

Quansheng Wu

Recently published discoveries of acoustic- and optical-mode inversion in the phonon spectrum of certain metals became the first realistic example of noninteracting topological bosonic excitations in existing materials. However, the observable physical and ...

AMER PHYSICAL SOC2018

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

Nicola Marzari, Ivano Eligio Castelli

Proton exchange membrane water electrolysis (PEMWE) is a promising technology for electricity-to-fuel conversion which allows for direct production of hydrogen from water. One of the key problems limiting widespread implementation of PEMWE into energy syst ...

Amer Chemical Soc2017

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Claudia Giuseppina Fatuzzo

In materials where electrons interact strongly, a number of exotic and exciting phenomena arise. The mechanisms at the base of many of these phenomena remain debated, as strongly correlated electron physics represents one of the biggest challenges for mode ...

EPFL2017

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide

Nicola Marzari, Ivano Eligio Castelli, Xi Cheng

Extensive investigations in understanding the functional mechanisms of metal oxides behind oxygen evolution have been carried out since an electrolyzer has demonstrated promising possibilities as a device to produce hydrogen for electrochemical energy conv ...

Amer Chemical Soc2017

Synthesis of molecular complexes for small molecule activation

Julie Renée Michelle Andrez

The redox chemistry of f-elements is drawing the attention of inorganic chemists due to their unusual reaction pathways. Notably low-valent f-element complexes have been shown to be able to activate small molecules such as CO2 and N2 in mild conditions. Co ...

EPFL2016

Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures

Nicola Marzari, Marco Gibertini

We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures nanoribbons, islands, and inversion domain boundaries as a widespread and universal phenomenon driven by the polar discontinuities occurring at ...

Amer Chemical Soc2015