For the case of Ru 1-x Ti x O 2 , the calculations predict no LOER activity at low Ti content, and small contributions at higher Ti content (x = 0.20). This is in contrast to the literature which observes LOER at x = 0.20. This region does, however, feature major lattice defects like oxygen deficiencies near titanium in the structure. The discrepancy is therefore unsurprising since the computational method hinges on a perfect lattice structure. It is expected that the observed LOER tendency for this system is derived primarily from lattice defects rather than being intrinsic to the Ru 1-x Ti x O 2 rutile structure.