Going from NMC to NMA to NMF to NVF the vacancy formation energy of Ni-OH successively decreases. Ni release is predicted to be favorable for all three 333-ABC combinations, and surface vacancy formation is most likely from NVF. When comparing the ∆G 1 of Ni for these four CMO's, where the higher values of ∆G 1 indicate higher lattice stability. Specifically, the combination of Mn/Al in NMA (8.27 eV) stabilizes Ni more-so than in NVF (6.07 eV). In this case, we explain the trends in surface energetics by the corresponding increased amount of unpaired spins on metal atoms in the surface. In general, substituting Al for Co in NMC shows that Al-OH release is comparable to, or more energetically costly, than Co-OH removal. Substituting Ti for Mn (comparing FMA to FTA) shows that Ti-OH release is comparable to or more energetically costly than Mn-OH removal. Both Mn and Ti are consistently less prone to release than Co. It should also be noted that in the NWF and NVF compositions, it is thermodynamically more favorable to remove Fe than Co in NMC. This implies that Fe may be a beneficial substitution for Co in Mn and/or Ti-containing solid solutions.