Preprint
Jul 2026
Machine Learning Potential-Driven Molecular Dynamics Simulations of Dehydrogenation in Pristine and Doped MgH$_2$
Machine learning potential-driven molecular dynamics simulations (ML-MD) were employed to provide atomistic insights into the dehydrogenation kinetics of pristine and doped MgH2. Through systematic investigation of distinct surface orientations, the MgH2 (100) surface was identified as the most active low-index surface...
Bo Han, Jian-Chuan Wang, Rui Zhang et al.
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