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AI agent helps identify material properties faster


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A team headed by Dr. Phillip M. Maffettone (currently at National Synchrotron Light Source II in Upton, USA) and Professor Andrew Cooper from the Department of Chemistry and Materials Innovation Factory at the University of Liverpool joined forces with the Bochum-based group headed by Lars Banko and Professor Alfred Ludwig from the Chair of Materials Discovery and Interfaces and Yury Lysogorskiy from the Interdisciplinary Centre for Advanced Materials Simulation. The international team published their report in the journal
Nature Computational Science from 19 April 2021.
Previously manual, time-consuming, error-prone
Efficient analysis of X-ray diffraction data (XRD) plays a crucial role in the discovery of new materials, for example for the energy systems of the future. It is used to analyse the crystal structures of new materials in order to find out, for which applications they might be suitable. XRD measurements have already been significantly acceler ....

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Quickly identify high-performance multi-element catalysts


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Research teams from Ruhr-Universität Bochum (RUB) and the University of Copenhagen have therefore developed an approach that can predict the optimal composition and confirm its accuracy with high-throughput experiments. They report in the journal
Angewandte Chemie International Edition of 28. December 2020.
Much less expensive elements than previous catalysts
Many electrochemical reactions go through several steps. Each should be optimized on a catalyst surface if possible, but different requirements apply to each step. Since previous catalysts usually had only one optimized functionality, one could only make the best compromise possible, and energy losses could not be avoided, explains Professor Wolfgang Schuhmann from the Center for Electrochemistry at RUB. With complex solid solutions, several functionalities can be realized simultaneously on one catalyst surface, overcoming this limitation. However, this only happens when at least five different el ....

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