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Ivano E. Castelli

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Open access Oct 2026

Accelerated Surface Reconstruction in Double Perovskites: Enhancing Oxygen Evolution Reaction Activity Through Fe‐Doping

Fe‐doping is a well‐known strategy to enhance the oxygen evolution reaction (OER) activity of Ni‐based electrocatalysts, although the mechanism by which this occurs is widely debated. In this study, we use soft X‐ray absorption spectroscopy (sXAS) to demonstrate that Ni/Fe synergy in the double perovskite BaSrNi0.9Fe0....

Natasha Hales, Jin-Zhen Huang, André Wark et al. · 0 citations
Open access Sep 2026

Mechanistic Origin of Capacity Limitation in Sidorenkite‐Type Na3‐xFe(PO4)(CO3) Carbonophosphate Cathodes for Na‐Ion Batteries

New classes of materials are required for sodium ion batteries (SIBs) to compete with their Li‐counterpart. Sidorenkite‐type carbonate‐phosphate cathodes, such as Na3‐xFe(PO4)(CO3), were predicted to deliver high capacities based on two electron reactions. However, experiments consistently only access one of the predic...

Samuel Franz Gatti, S. K. Steensen, Łukasz Kondracki et al. · 0 citations
Review Open access Sep 2026

Toward Full Interoperability in Materials Science: Integrating Workflows With Knowledge Graphs

Interoperability is a central challenge in modern materials science as scientific workflows increasingly need to integrate heterogeneous computational methods, experimental infrastructures, data platforms, and AI‐assisted systems. This perspective presents interoperability concepts from European digitalization initiati...

Jan Janssen, Osamu Waseda, Bernd Bayerlein et al. · 0 citations
#artificial intelligence Open access Sep 2026

Supporting AI Readiness Through Digital Workflows in Materials Science

This article examines 13 workflow contributions from the second and third funding phases of the MaterialDigital initiative and shows how workflows support AI‐ready research both through integrated AI methods and through structured, traceable, and reusable pipelines.

Marian Bruns, Lateef Abdul, Stephan Barth et al. · 1 citation
Open access Aug 2026

Machine‐Learning‐Assisted Discovery and Accelerated Synthesis of Metal Phosphosulfides

ABSTRACT Metal phosphosulfides have emerged as unique multifunctional materials, but they present unique synthesis challenges compared to more established material classes such as oxides and nitrides. As a consequence, experimental development and theoretical understanding of phosphosulfides have focused on individual...

Javier Sanz Rodrigo, Nicholas A. Kryger-Nelson, Lena A. Mittmann et al. · 1 citation

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