Calculation of enthalpy of metal hydride formation and prediction of hydrogen site occupancy

A model is presented for calculating the enthalpy of formation of metal hydrides. The model takes into account the effect of the bond number formed between the hydrogen and metal atoms. Site occupancies of hydrogen atoms in pure metals calculated using this model are in good agreement with experimental observations. A method for calculating the binding energy of hydrogen atoms at different sites in hydrogen storage alloys is also presented, and is shown to predict accurately the site occupancy of hydrogen atoms in CI5 Laves phase alloys.MST/7I9