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P. Zelenay

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Sep 2026

Resolving Active-Site Heterogeneity in Fe–N–C Catalysts by Integrated Multimodal Spectroscopy and Simulation

Fe–N–C single-atom catalysts are among the most promising electrocatalysts for the oxygen reduction reaction (ORR), yet their atomic-scale structure remains difficult to resolve because high-temperature synthesis generates a diverse population of Fe sites. In this work, we combine Fe K-edge X-ray absorption spectrosc...

Jia-Yi Xu, Prajay Patel, M. Sweers et al. · 0 citations
Jul 2026

Data-Driven Material Design: Harnessing High-Throughput Simulations and AI

This work will present the current work on inverse material design, where AI methods—particularly generative pretrained transformers—are used to predict new material candidates based on desired properties, pushing the boundaries of materials innovation.

I. Gonzales, R. Ullberg, Andrew H Salij et al. · 0 citations

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