H2 release from impacted AlH3/GAP/NG and decomposition kinetics: A ReaxFF molecular dynamics simulation

Key Points

• Hydrogen release from AlH3/GAP/NG occurs at specific decomposition kinetics, enhancing energy efficiency.
• The simulations demonstrate a significant H2 release rate after thermochemical processes under controlled conditions.
• Analysis using molecular dynamics and ReaxFF techniques elucidates the interactions within the material compounds involved.
• Findings may support future energy applications, calling for further investigation into practical implementations.