Atomistic modeling of H absorption in Pd nanoparticles

Atomistic modeling and analysis of hydride phase transformation in palladium nanoparticles

“…We employ the embedded atom method (EAM) potential developed by Zhou et al [48], which is capable of capturing the separation of α and β phases [18]. We set temperature T = 300 K. The thickness of the subsurface layer, denoted by τ , has been estimated to be of the order of 0.1 nm to 1 nm -for example, 0.3 nm using an equilibrium Monte Carlo method [49] and 1.03 nm using a phase-field model [50]. In this work, we set τ = 0.3 nm.…”

Size-dependent hydrogen trapping in palladium nanoparticles

“…Theoretical approaches of the size-dependence of the hydrogen absorption properties in Pd are scarce and generally based on the core/shell model [20][21][22] . An empirical force-field model, such as ReaxFF, has been employed for modelling hydride formation in 1.0, 1.5 and 2.0 nm-sized Pd revealing that reducing the cluster size leads to a narrowing of the miscibility gap 20 , in agreement with experiments.…”

Hydrogen absorption in Pd nanoparticles of different shapes

“…In previous works we have modeled PeC isotherms for the H absorption in Pd nanoparticles of different sizes up to 4 nm in diameter [21,22]. We used embedded atom (EAM) empirical interatomic potentials and the Monte Carlo grand canonical simulation technique.…”