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cond-mat.mtrl-sci2026
Machine Learning Potential-Driven Molecular Dynamics Simulations of Dehydrogenation in Pristine and Doped MgH
Bo Han, Jianchuan Wang, Rui Zhang +6
Machine learning potential-driven molecular dynamics simulations (ML-MD) were employed to provide atomistic insights into the dehydrogenation kinetics of pristine and doped MgH2. T…
cond-mat.mtrl-sci2024
A Predictive Model for Catalytic Methane Pyrolysis
Ulrich Pototschnig, Martin Matas, David Scheiblehner +4
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economi…