A successful heterogeneous catalyst relies on dynamic behavior under operating conditions. Machine learning simulations confirm this for BaH2 in ammonia synthesis via chemical looping. BaH2 transforms into a superionic compound under N2, enabling high ionic mobility and efficient ammonia formation after H2 exposure, showcasing its dynamic catalytic nature.
Tosello Gardini, A., Raucci, U., Parrinello, M. (2025). A Bulk Phase Transformation Drives Ammonia Synthesis on Barium Hydride. Intervento presentato a: 29th North American Catalysis Society Meeting - June 8, 2025 to June 13, 2025, Hyatt Regency Atlanta, GA.
A Bulk Phase Transformation Drives Ammonia Synthesis on Barium Hydride
Tosello Gardini, A.Primo
;
2025
Abstract
A successful heterogeneous catalyst relies on dynamic behavior under operating conditions. Machine learning simulations confirm this for BaH2 in ammonia synthesis via chemical looping. BaH2 transforms into a superionic compound under N2, enabling high ionic mobility and efficient ammonia formation after H2 exposure, showcasing its dynamic catalytic nature.
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