Proceedings of nanoGe Spring Meeting 2022 (NSM22)
DOI: https://doi.org/10.29363/nanoge.nsm.2022.048
Publication date: 7th February 2022
Catalysis is key in the future development of green chemistry and in the renewable production of chemicals and fuels. However, this transition requires a new approach to catalysis, as central chemical reactions cannot be catalyzed with existing materials. The grand challenge is to discover new catalyst materials, which are both stable and active. There are several energy conversion reactions, which are corner stones for the green transition and in urgent need of new catalysts.
High Entropy Alloys are solid solutions where five or more elements are mixed randomly together. The realization of HEAs has opened for a vast composition space with a practically infinite number of new not yet explored catalyst materials. We can tune their properties by smoothly change their composition. This has led to the statement that: HEA is a shift of paradigm “from using the materials we have, to engineer the materials we need”. I the talk I will present a simulation approach to discover new catalysis materials based on HEAs.
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