Recent experimental studies showed that olivine phosphates with mixed alkali metals (Li and Na) and mixed transition metals (Ni and Fe) provide better electrocatalytic activity compared to single alkali and transition metal alternatives. We further found correlation between the calculated adsorption energy with experimentally measured overpotentials for a series of olivine phosphates. To explain the computed trends, we analyzed the occupancies of the partial density of states of the Ni and Fe 3d states and Bader atomic charges.
