Publications de Assil Bouzid | EPFL Graph Search

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

Chalcogenide glasses for innovation in applied science: fundamental issues and new insights

Assil Bouzid, Carlo Massobrio

We provide an overview of what has been accomplished by our team, since 1998, in the area of first-principles molecular dynamics (FPMD) modeling of glassy chalcogenides, a prototypical family of network-forming disordered materials. After a broad introduct ...

IOP PUBLISHING LTD2020

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

Alfredo Pasquarello, Assil Bouzid

Formation energies of C, Si, and Ge defects in beta-Ga2O3 are studied through hybrid functional calculations. The interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, but are more stable at low F ...

WILEY-V C H VERLAG GMBH2019

Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof

Alfredo Pasquarello, Assil Bouzid

Aqueous Zn-ion batteries, which are being proposed as large-scale energy storage solutions because of their unparalleled safety and cost advantage, are composed of a positive host (cathode) material, a metallic zinc anode, and a mildly acidic aqueous elect ...

2019

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

Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential

Alfredo Pasquarello, Assil Bouzid

Based on constant Fermi-level molecular dynamics and a proper alignment scheme, we perform simulations of the Pt(111)/water interface under variable bias potential referenced to the standard hydrogen electrode (SHE). Our scheme yields a potential of zero c ...

2018

Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling

Alfredo Pasquarello, Assil Bouzid

2018

The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Assil Bouzid, Carlo Massobrio

Recent first-principles molecular dynamics simulations (FPMD) results on two chalcogenide glasses (glassy GeS4 and GeSe4) are revisited by accounting explicitly for van der Waals (vdW) dispersion forces. This effort is motivated by the observation that suc ...

ELSEVIER SCIENCE BV2018

Evaluating the Critical Roles of Precursor Nature and Water Content When Tailoring Magnetic Nanoparticles for Specific Applications

Assil Bouzid, Carlo Massobrio

Because of the broad range of application of iron oxide nanoparticles (NPs), the control of their size and shape on demand remains a great challenge, as these parameters are of upmost importance to provide NPs with magnetic properties tailored to the targe ...

AMER CHEMICAL SOC2018

Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

Assil Bouzid, Carlo Massobrio

The inclusion of dispersion (van der Waals, vdW) forces in first-principles modeling of disordered chalcogenides is analyzed and critically discussed in view of their impact on the atomic structure. To this purpose we considered the case of glassy GeTe4. W ...

2018