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Concept

Période 1 du tableau périodique

Publications associées (12)

Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das

The stepwise catalytic reduction of carbon dioxide (CO2) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to ...

2023

Postbuckling behavior and imperfection sensitivity of elastic-plastic periodic plate-lattice materials

Fani Derveni

Advances in additive manufacturing have enabled a new generation of materials with advantageous properties inherent to their architecture. Recently, architected materials with periodic arrangements of plates, called plate-lattice materials, have been devel ...

ELSEVIER2022

An alternative model for the formation of hydrous Mg/Ni layer silicates ("deweylite"/"garnierite") in faulted peridotites of New Caledonia: II. Petrography and chemistry of white and green clay infillings

Gabrielle Dublet

This study, which complements a first mineralogical work, presents detailed petrographic and chemical data on the sequences of clay infillings commonly found in serpentine veins of reactivated faults from the New Caledonian peridotite formation. Chemical t ...

E SCHWEIZERBARTSCHE VERLAGSBUCHHANDLUNG2019

A multi-technique approach to study the microstructural properties of tin-based transparent conductive oxides

Federica Landucci

Transparent conductive oxides (TCOs) are semiconductor-like materials that exhibit high electrical conductivity and high optical transparency combined. They are adopted in various applications ranging from gas sensors, to electrochromic windows, to photovo ...

EPFL2019

Reversible Segregation of Nickel from Perovskite-type Oxides - Applications in Energy Processes

Patrick Simon Steiger

In this thesis, Ni catalysts derived from perovskite-type metal oxides (PMO, general formula ABO3, A=lanthanide or earth alkaline element, B=transition metal) are investigated as a potential class of materials, which are able to overcome thechallenges of c ...

EPFL2018

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

Nicola Marzari

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

Composition of the low seismic velocity E ′ layer at the top of Earth's core

James Badro

Using ab initio simulations on Fe-Ni-S-C-O-Si liquids, we constrain the origin and composition of the low-velocity layer E′ at the top of Earth's outer core. We find that increasing the concentration of any light element always increases velocity and so a ...

2017

Rational Catalyst Design for Selective Hydrogenations : Nitroarenes and Alkynes as Case Studies

Daniel André Samuel Lamey

Catalyst design for selective hydrogenations is of major importance for the manufacturing of fine chemicals. Catalytic procedure which uses scarce and expensive noble metals is very challenging in terms of exclusive attack of a single functionality or subs ...

EPFL2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Jennifer Guerard, Marianne Seijo

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

First-principles investigation of organic photovoltaic materials C-60, C-70, [C-60]PCBM, and bis-[C-60]PCBM using a many-body G(0)W(0)-Lanczos approach

Nicola Marzari, Paolo Umari

We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C-60, C-70, [6,6]-phenyl-C-61-butyric-acid-methyl-ester ([C-60] PCBM), and bis-[C-60] PCBM usingmany-body perturbation theo ...

Amer Physical Soc2015

Capturing Non-local Effects in Kohn-Sham Density Functional Theory : Dispersion and Charge Transfer Phenomena

Andrey Laktionov

Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...

EPFL2014

Photoexcitation and photoionization dynamics of doped liquid helium-4 nanodroplets

Evgeniy Loginov

The photoexcitation and photoionization dynamics of sodium atoms deposited on the surface of helium nanodroplets and aromatic molecules (aniline, phenol and toluene) embedded in the interior of droplets have been investigated by a variety of spectroscopic ...

EPFL2008