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The combination of Al nanoparticles (ANPs) and hydrogen peroxide (H2O2) can serve as environmentally friendly bipropellants and maximize the energetic benefits through harnessing heat release and chemical energy stored in H2. This work presents an atomic insight into the combustion mechanism of ANPs/H2O2. Two main paths, including the ANPs oxidation by H2O2 to produce H2 and Al oxides, and the catalytic decomposition of H2O2 on ANP surface to generate O2 and H2O, are confirmed to maintain the combustion. OH and HOO radicals as well as H
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