Ilmenite, TiFeO 3 , is an earth-abundant mineral commonly used as a feedstock for TiO 2 , Ti, and Fe via reduction. One reduction product currently being explored is TiFe, an intermetallic compound capable of reversible, near-ambient hydrogen storage. Here, we use first-principles calculations coupled with CALPHAD thermodynamic modeling to evaluate how the kinetics and thermodynamics of point defects and impurities may hinder or facilitate this reduction process. We find that certain impurities