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Publications associées (68)

Curvature and Strength of Ni-YSZ Solid Oxide Half-cells after RedOx Treatments

Antonin Faes, Darlene Goldstein, Andreas Kaiser

One of the main drawbacks of anode-supported solid oxide fuel cell technology is the limited capability to withstand reduction and oxidation (“RedOx”) of the Ni phase. This study compares the effect of RedOx cycles on curvature and strength of half-cells, ...

American Soc Mechanical Engineers, Three Park Avenue, New York, Ny 10016-5990 Usa2010

Electrochemical reactions and ionization processes

Hubert Girault, Niels Erik Lion, Liang Qiao, Michel Prudent, Hongyan Bi, Mélanie Abonnenc

Electrochemical or photo-electrochemical reactions in both electrospray ionization and laser desorption ionization are discussed stressing the role of the electrode reaction in influencing the ionization process. In particular, upon application of a high v ...

IM Publications2010

Electrochemical reactions and ionization processes

Hubert Girault, Niels Erik Lion, Liang Qiao, Michel Prudent, Hongyan Bi, Mélanie Abonnenc

2010

Effect of adsorbed H atoms on magnetism in monoatomic Fe wires at Ir(100)

Zeljko Sljivancanin, Alfonso Baldereschi

By means of ab initio calculations based on density-functional theory we demonstrate that magnetism in monoatomic Fe wires deposited on nanostructured Ir(100) surface can be tuned by their functionalization with hydrogen. The pristine monoatomic Fe wires d ...

2010

Locally-Resolved Study of Degradation in a SOFC Repeat- Element

Daniel Favrat, Jan Van Herle, Stefan Diethelm, Zacharie Wuillemin, Arata Nakajo, Andres Müller

The locally-resolved degradation behavior was studied during 1900 hours in an SOFC repeat-element. In-situ measurements of local electrochemical performance were made on 18 locations over a segmented anode-supported cell. The evolution of local current den ...

2009

Thermodynamic and kinetic degradation reactions of organic substances in groundwater modelled with PHREEQC

Johann Jakob Holch

Aim of this diploma thesis is to approach to kinetic modelling of subsurface hydrochemistry with the program code phreeqc. The reaction considered is the degradation of organic mass and its concomitant reactions. Phreeqc is a program for thermodynamical ba ...

2008

Atomic Layer Deposition of Hafnium Oxide from Tetrakis(ethylmethylamino)hafnium and Water Precursors

We have calculated the atomistic mechanism for the HfO2 atomic layer deposition (ALD) using Hf(NEtMe)(4) and H2O precursors using density functional theory. On hydroxylated Si surface, our results show overall Hf(NEtMe)(4) half-reaction is exothermic by 1. ...

American Chemical Society2007

Density functional theory study on surface reaction mechanism of atomic layer deposition of ZrO(2)on Si(100)-2 x 1

Density functional theory was employed to investigate atomic layer deposition (ALD) mechanism of zirconia on Si(100)-2 X 1 surface with single and double hydroxyl groups. The ZrO2 ALD process using ZrCl4 and H2O as precursors involves two alternate deposit ...

2006

Quantum chemical study of the initial surface reactions in atomic layer deposition of TiN on the SiO2 surface

Wei Chen, Min Xu

Cluster calculations employing hybrid density functional theory have been carried out to examine the initial surface reactions in atomic layer deposition (ALD) of TiN thin films on the SiO2 surface using TiCl4 and NH3 as precursors. The potential energy su ...

Institute of Physics2006

Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics

Nicola Marzari, Matteo Cococcioni

A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the transfer of an e ...

2006

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