We use a DFT + solvent ion method to survey how compositional tuning of the delafossite structure would affect the surface metal release of CMOs in an aqueous environment, in line with recent efforts to transition from atomistic information obtained using DFT (in vacuum at 0 K) to operating/environmental conditions. Our model finds that the surface metal release is highly dependent upon changes in composition; it is thermodynamically less favorable to create Ti or Al vacancies in the delafossite structure type than Fe or Ni. Elements such as V, Mn, and Fe were more likely to have a wide range of oxidation states than Ti, Ni, or Co, which were nominally Ti 4+ , Ni 2+ , and Co 3+ . This implies that the mid 3d-block elements will assume oxidation states dictated by the presence of early and late 3d-block elements. The elements V and Ni were the first to change oxidation state with removal of a M -OH unit. These compositional changes alter the total spin of the material. When the total spin is increased, the dissolution of the metals becomes more favorable. We also tested to see if the functional properties of these materials were similar to NMC/LCO. We calculated te voltage, and found that the CMOs suggested are within the voltage range of NMC/LCO. Replacing metals with Al will increase the voltage, suggesting a more functional battery.