A semi-empirical approach to accurate standard enthalpies of formation for solid hydrides

Abstract

A semi-empirical method for estimation of enthalpies of formation of solid hydrides is proposed. The method is named Ionic for short. By combining experimentally known enthalpies of formation for simple hydrides and reaction energies computed using band-structure density functional theory (DFT) methods, startling accurate results can be achieved. The approach relies on cancellation of errors when comparing DFT energies for systems with similar electronic structures. The influence of zero-point energies, polaritons, and vibrational excitations on the results has been examined and found to be minor.