Theoretical study of the temperature dependent hydrogen storage capacity of Pd and Ti nanoparticles

•Combined discrete variational Xα molecular orbital and molecular dynamics methods.•H2 absorption by Pd and Ti nanoparticles investigated in a wide temperature range.•Simplified calculation satisfactorily reproduced experimental/theoretical results.

A hybrid simulation was carried out using discrete variational (DV) Xα molecular orbital and molecular dynamics methods to examine the storage of hydrogen in metal nanoparticles. The calculation load was light and therefore could be performed quickly on a generic personal computer. The simulation investigates the electronic states of hydrogen on Pd and Ti nanoparticles. The hydrogen dissociation behavior on the metal surface was reproduced, and the calculated bonding orbitals of Pd and hydrogen are consistent with other reports. The diffusion coefficient of hydrogen inside the metal displays the same temperature dependence as the theoretical results. This simplified calculation, which produces results in agreement with experimental/theoretical values, could lead to improved simulation methods for hydrogen storage materials.