Simulations identify subsurface H2 formation as the MgH2 dehydrogenation pathway and link dopant activity to a Miedema electron-density volcano with Ni as the best dopant.
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Machine Learning Potential-Driven Molecular Dynamics Simulations of Dehydrogenation in Pristine and Doped MgH$_2$
Simulations identify subsurface H2 formation as the MgH2 dehydrogenation pathway and link dopant activity to a Miedema electron-density volcano with Ni as the best dopant.