Simulation study of structural variation of metallic nanoparticles caused by hydrogenation

Hydrogen absorption in Pd nanoparticles of different shapes

“…As in the experiments sloped P-C isotherms are predicted. By modeling P-C isotherms considering an explicit hydrogen atmosphere and molecular dynamic simulations similar conclusions have been obtained in the recent work of Ogawa [23] for bcc and fcc nanoparticles. In our previous [21] study, we also obtained the particle size dependent mean hydride enthalpy (jDHj) and entropy of formation (jDSj).…”