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The stability of H2 molecules trapped inside a 720 carbon atoms fullerene (C720) was studied using the path integral Monte Carlo formalism. The change in free energy with respect to the free molecules as a function of H2 molecules inside the fullerene was computed using alchemy methods coupled to replica exchange algorithms. The most stable number of molecules and the maximum number of molecules that...
In this manuscript we report the facile synthesis route and electrochemical evaluation of Pbx@Pty/C core–shell (CS) nanostructures (with x:y molar ratios of 1:3, 1:2, 1:1 and 2:1) for glycerol electrooxidation reaction in acid media. PbxPty/C alloy nanoparticles were also synthesized with the same compositions of CS nanoparticles for comparative purposes. The as-prepared Pbx@Pty/C nanostructures were...
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