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First-principles-based multiscale modelling of heterogeneous catalysis

Title data

Bruix, Albert ; Margraf, Johannes T. ; Andersen, Mie ; Reuter, Karsten:
First-principles-based multiscale modelling of heterogeneous catalysis.
In: Nature Catalysis. Vol. 2 (2019) . - pp. 659-670.
ISSN 2520-1158
DOI: https://doi.org/10.1038/s41929-019-0298-3

Abstract in another language

First-principles-based multiscale models are ever more successful in addressing the wide range of length and time scales over which material–function relationships evolve in heterogeneous catalysis. They provide invaluable mechanistic insight and allow screening of vast materials spaces for promising new catalysts — in silico and at predictive quality. Here, we briefly review methodological cornerstones of existing approaches and highlight successes and ongoing developments. The biggest challenge is to overcome presently largely static couplings between the descriptions at the various scales to adequately treat the dynamic and adaptive nature of working catalysts. On the road towards a higher structural, mechanistic and environmental complexity, it is, in particular, the fusion with machine learning methodology that promises rapid advances in the years to come.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik - Univ.-Prof. Dr. Johannes Theo Margraf
Result of work at the UBT: No
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 13 Nov 2023 12:51
Last Modified: 13 Nov 2023 12:51
URI: https://eref.uni-bayreuth.de/id/eprint/87673