Publications associées à Liste de potentiels standard

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Alfredo Pasquarello, Assil Bouzid, Patrick Gono

The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H2Oads and OHads adsorbates are found to arrange in a hexagonal latt ...

2019

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann

We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

AMER INST PHYSICS2019

H2-fuelled microbial metabolism in Opalinus Clay

Rizlan Bernier-Latmani, Luca Loreggian, Niels Burzan, Aislinn Ann Boylan, Carla Perez Mon

In Switzerland, the Opalinus Clay formation is considered the most likely host rock for a deep geological repository for nuclear waste. In deep geological repositories, H2 is expected to be the most abundant gas formed from the degradation of waste and fro ...

2019

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

2019

Contaminant loading and competitive access of Pb, Zn and Mn(III) to vacancy sites in biogenic MnO2

Louise Helene Soegaard Jensen, Jasquelin Peña

The scavenging properties of MnO2 are largely attributed to sorption on layer vacancy sites. However, co-occurrence of Mn(II, III) with MnO2 can change mineral reactivity by modifying its Mn(III) content or number of free vacancy sites. These processes are ...

2018

Injectable, self-opening, and freestanding retinal prosthesis for fighting blindness made of conjugated polymers

Diego Ghezzi, Kevin Sivula, Marta Jole Ildelfonsa Airaghi Leccardi, Laura Ferlauto

Fighting blindness with retinal prostheses requires challenges not yet achieved: implanting a prosthesis (i) large enough to cover the retinal surface and (ii) embedding a high number of highly dense stimulatory elements. We developed an injectable, self-o ...

2017

Rationalizing the In Vivo Degradation of Metal-on-Metal Artificial Hip Joints Using Tribocorrosion Concepts

Stefano Mischler, Shoufan Cao

In this study, the in vivo degradation of metal-on-metal (MoM) artificial hip joints was assessed based on the present state of the art concepts of tribocorrosion. A recently developed tribocorrosion model, based on the combination of mechanical and corros ...

Natl Assoc Corrosion Eng2017

Electrochemical Reduction of Protic Supercritical CO2 on Copper Electrodes

Victor Costa Bassetto, Alberto Battistel, Patrick Voyame, Olga Melchaeva

The electrochemical reduction of carbon dioxide is usually studied in aqueous solutions under ambient conditions. However, the main disadvantages of this method are high hydrogen evolution and low faradaic efficiencies of carbon-based products. Supercritic ...

Wiley-VCH Verlag Berlin2017

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Liste de potentiels standard

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Sequential Cascade Electrocatalytic Conversion of Carbon Dioxide to C-C Coupled Products

Grand canonical simulations of electrochemical interfaces in implicit solvation models

H2-fuelled microbial metabolism in Opalinus Clay

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Patchy Surfaces

Contaminant loading and competitive access of Pb, Zn and Mn(III) to vacancy sites in biogenic MnO2

Injectable, self-opening, and freestanding retinal prosthesis for fighting blindness made of conjugated polymers

Rationalizing the In Vivo Degradation of Metal-on-Metal Artificial Hip Joints Using Tribocorrosion Concepts

Electrochemical Reduction of Protic Supercritical CO2 on Copper Electrodes

Graph Chatbot

Chattez avec Graph Search

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Patchy Surfaces

Sequential Cascade Electrocatalytic Conversion of Carbon Dioxide to C-C Coupled Products

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Rationalizing the In Vivo Degradation of Metal-on-Metal Artificial Hip Joints Using Tribocorrosion Concepts

Injectable, self-opening, and freestanding retinal prosthesis for fighting blindness made of conjugated polymers

Electrochemical Reduction of Protic Supercritical CO2 on Copper Electrodes

H2-fuelled microbial metabolism in Opalinus Clay

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Contaminant loading and competitive access of Pb, Zn and Mn(III) to vacancy sites in biogenic MnO2