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

Berend Smit, Seyedmohamad Moosavi, 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, Ksenia Briling, Alberto Fabrizio

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