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.

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…