1 citations · 1 across the 6 of their papers we have counts for
7 papers
A grand potential for molten-salt electrochemical phase diagrams from first principles
Lorenzo Bastonero, Lucio Colombi Ciacchi, Nicola Marzari
The clean-energy transition is driving unprecedented demand for metals, whose extraction is among the largest industrial sources of carbon emissions. Molten-salt electrolysis offer…
Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory
Mouyi Weng, Nicéphore Bonnet, Oliviero Andreussi +1
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a…
Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
Nicolas Bergmann, Nicéphore Bonnet, Nicola Marzari +2
We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the firs…
Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr
Kseniia Mosina, Aljoscha Söll, Jiri Sturala +9
Alkali metal intercalation is an important strategy for doping van der Waals materials. Lithium, in particular, was shown to achieve exceptional charge carrier densities, reaching…
Ion Sieving in Two-Dimensional Membranes from First Principles
Nicéphore Bonnet, Nicola Marzari
A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are…
Optimizing ionic conductivity of lithium in LiPS argyrodite via dopant engineering
Sokseiha Muy, Thierry Le Mercier, Marion Dufour +3
Li-containing argyrodites represent a promising family of Li-ion conductors with several derived compounds exhibiting room-temperature ionic conductivity > 1 mS/cm and making them…
A comprehensive screening of plasma-facing materials for nuclear fusion
Andrea Fedrigucci, Nicola Marzari, Paolo Ricci
Plasma-facing materials (PFMs) represent one of the most significant challenges for the design of future nuclear fusion reactors. Inside the reactor, the divertor will experience t…