Alina E. Kozhukhova

Computational screening of alloy-type H2/O2 recombination catalysts: A hybrid approach using machine-learning interatomic potentials, molecular dynamics, and Bayesian optimization

Hydrogen safety is a critical issue for hydrogen-based energy and industrial systems, where controlling hydrogen accumulation is essential to mitigate the risk of serious explosions. Passive autocatalytic recombiners (PARs) with equipped catalysts address this challenge by cataly...