Simulation study of structural variation of metallic nanoparticles caused by hydrogenation

▶ Hydrogenation of metallic nanoparticles was investigated by MD simulation. ▶ Simulated P-C isotherms show similar temperature dependence to experiments. ▶ Strong M-H interaction leads to deformation of lattices and particle shapes. ▶ Structural disorder affects the P-C isotherm especially in small particles.