First-Principles Predictions of Lithium Adsorption in Doped Titanium Oxide Ion Sieves

molecular dynamics (AIMD) simulations are carried out to investigate the effects of a wide range of possible dopants (Pb, Zr, Sn, Mo, Fe, Mn, Ni, and Si) on HTO lithium adsorption, which, to the best of my knowledge, have never been studied in the literature. Simulation results show that, for dopant sizes larger than Ti in HTO (Pb, Zr, Sn, and Mo), the maximum Li adsorption capacity is limited by a characteristic Li-poor/Li-rich phase transition; for dopant sizes smaller than Ti in HTO (Fe, Mn, Ni, and Si), the maximum Li adsorption capacity decreases due to early crystal volume shrinkages that result in a free energy minimum. These results are helpful in guiding future research directions for more efficient lithium-ion sieve materials.