Publications related to Activity coefficient

Tungsten oxide-based photoanodes: biomass valorization and the effects of oxygen vacancies

Tungsten oxide-based materials have unique and intriguing properties as photoanode materials for solar energy conversion. The first part of the thesis focuses on the use of WO3 photoanodes for the oxidation of 5-(hydroxymethyl)furfural (HMF). Chapter one l ...

EPFL2023

A Cobalt Nanocatalyst for the Hydrogenation and Oxidative Dehydrogenation of N-heterocycles

Paul Joseph Dyson, Mingyang Liu, Xiang Li, Yelin Hu, Matthias Beller

Catalytic hydrogenation and oxidative dehydrogenation of N-heterocycles to produce tetrahydroquinoline and quinoline derivatives are important reactions of particular importance in the agrochemical and pharmaceutical industries. Herein, we report earth-abu ...

Wiley-VCH Verlag2023

Towards implementing new isotopes for environmental research:Redetermination of the 32Si half-life

Mario Aaron Veicht

The predicted climate changes on Earth will significantly impact the environment and human society. The climate patterns observed during the past centuries led to a better understanding of the driving forces for such changes. However, more studies using ne ...

EPFL2022

ISORROPIA-Lite: A Comprehensive Atmospheric Aerosol Thermodynamics Module for Earth System Models

Athanasios Nenes, Spyros Pandis

Aerosol simulations especially for Earth System Models require a thermodynamics module with a good compromise between rigor and computational efficiency. We present and evaluate ISORROPIA-lite, an accelerated and simplified version of the widely used ISORR ...

STOCKHOLM UNIV PRESS2022

Electrospun nanofibers for electrochemical reduction of CO2: A mini review

Andreas Züttel, Wen Luo, Jie Zhang

The electrochemical reduction of CO2 (CO2RR) into valuable products represents a step towards alleviating global warming and the energy crisis. However, the sluggish kinetics of the CO2RR and the competitive hydrogen evolution reaction (HER) still limit th ...

Elsevier2021

Computer Simulation of the Surface of Aqueous Ionic and Surfactant Solutions

Mária Lbadaoui-Darvas

The surface of aqueous solutions of simple salts was not the main focus of scientific attention for a long while. Considerable interest in studying such systems has only emerged in the past two decades, following the pioneering finding that large halide io ...

AMER CHEMICAL SOC2022

The Role of Organic Promoters in the Electroreduction of Carbon Dioxide

Paul Joseph Dyson, Dmitry Vasilyev

The electrochemical reduction of carbon dioxide (CO2RR) currently attracts considerable attention as a way to make fuels and value-added products from CO2 using renewable energy. Much effort has been devoted to developing efficient electrode materials for ...

AMER CHEMICAL SOC2021

The design and synthesis of nanostructured hydrogen oxidation reaction electrocatalysts for hydroxide exchange membrane fuel cells

Weiyan Ni

Hydrogen fuel cell is a promising green technology that transforms the chemical energy in hydrogen into electricity. Currently, most of the efforts are focused on developing proton exchange membrane fuel cells (PEMFCs), however they are heavily dependent o ...

EPFL2021

Probing Substrate Scope with Molecular Volcanoes

Matthew Wodrich, Anne-Clémence Corminboeuf, Boodsarin Sawatlon

Molecular volcano plots, a tool generally used to identify ideal catalysts for a given chemical transformation, are employed in an alternative fashion to examine the substrate scope by revealing the range of substrates that can be accommodated by a single ...

AMER CHEMICAL SOC2020

Rational strain engineering in delafossite oxides for highly efficient hydrogen evolution catalysis in acidic media

Anna Fontcuberta i Morral, Esther Alarcon Llado, Filip Mateusz Podjaski

The rational design of catalysts is crucial to make power-to-X technologies viable. Here the authors introduce the delafossite PdCoO2 as a highly active hydrogen evolution reaction catalyst due to the growth of a tensile-strained Pd-rich capping layer unde ...

NATURE PUBLISHING GROUP2020

Detailed Analysis of Estimated pH, Activity Coefficients, and Ion Concentrations between the Three Aerosol Thermodynamic Models

Athanasios Nenes, Yan Feng

In this work, we utilize a rich set of simulated and ground-based observational data in Tianjin, China to examine and compare the differences in aerosol acidity and composition predicted by three popular thermodynamic equilibrium models: ISORROPIA II, the ...

AMER CHEMICAL SOC2019

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Satoshi Takahama, Mária Lbadaoui-Darvas

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

Effects of water-soluble organic carbon on aerosol pH

Athanasios Nenes

Water-soluble organic carbon (WSOC) is a ubiquitous and significant fraction of fine particulate matter. Despite advances in aerosol thermodynamic equilibrium models, there is limited understanding on the comprehensive impacts of WSOC on aerosol acidity (p ...

Copernicus GmbH2019

Bimetallic Electrocatalysts for Carbon Dioxide Reduction

Michael Graetzel, Shaik Mohammed Zakeeruddin, Dan Ren, Jing Gao

Electrochemical reduction of carbon dioxide, using the electricity generated from renewable energy sources, has the potential of rendering a carbon-neutral energy economy. Developing selective, efficient and robust electrocatalysts is the key step towards ...

SWISS CHEMICAL SOC2019

Cu–Al Spinel as a Highly Active and Stable Catalyst for the Reverse Water Gas Shift Reaction

Ursula Röthlisberger, Jeremy Luterbacher, Oliver Kröcher, Murat Kiliç, Florent Emmanuel Héroguel, Alimohammad Bahmanpour, Christophe Jean Baranowski

The reverse water gas shift reaction is considered to be a highly attractive catalytic route for CO2 recycling in a future sustainable economy. Copperbased catalysts are commonly used for this reaction due to their high activity and selectivity. However, t ...

2019

Resonant torsion magnetometry in anisotropic quantum materials

Philip Johannes Walter Moll, Maja Deborah Bachmann, Kent Robert Shirer, Amelia Emily-Kay Estry

Unusual behavior in quantum materials commonly arises from their effective low-dimensional physics, reflecting the underlying anisotropy in the spin and charge degrees of freedom. Here we introduce the magnetotropic coefficient k = partial derivative F-2/p ...

Nature Research2018

Physics of Bubble-Propelled Microrockets

François Gallaire, Giacomo Gallino

A popular method to induce synthetic propulsion at the microscale is to use the forces created by surface-produced gas bubbles inside the asymmetric body of a catalytic swimmer (referred to in the literature as microrocket). Gas bubbles nucleate and grow w ...

2018

Densely Packed, Ultra Small SnO Nanoparticles for Enhanced Activity and Selectivity in Electrochemical CO2 Reduction

Xile Hu, Jun Gu, Jeremy Luterbacher, Florent Emmanuel Héroguel, Jun Gu

Controlling the selectivity in electrochemical CO2 reduction is an unsolved challenge. While tin (Sn) has emerged as a promising non‐precious catalyst for CO2 electroreduction, most Sn‐based catalysts produce formate as the major product, which is less des ...

Wiley-VCH Verlag GmbH2018

Partial Molar Volumes of Aqua Ions from First Principles

Alfredo Pasquarello, Julia Anna Wiktor

Partial molar volumes of ions in water solution are calculated through pressures obtained from ab initio molecular dynamics simulations. The correct definition of pressure in charged systems subject to periodic boundary conditions requires access to the va ...

Amer Chemical Soc2017

The Jones-Ray Effect Reinterpreted: Surface Tension Minima of Low Ionic Strength Electrolyte Solutions are caused by Electric Field Induced Water-Water Correlations

Sylvie Roke, Yixing Chen, Halil Ibrahim Okur

The surface tension of electrolyte solutions exhibits a minimum at millimolar electrolyte concentrations and then rises with increasing concentration. This minimum, known as the Jones-Ray effect, has been hotly debated over the past 80 years. If not consid ...

Elsevier2017