Improved Calculation of Li and Na Intercalation Properties in Anatase, Rutile, and TiO2(B)

摘要: In recent years, TiO2, as a potential electrode material in Li and Na batteries, has been the subject of considerable experimental computational research. However, typical density functional theory (DFT) functionals used (e.g., generalized gradient (GGA)) for such calculations are not without their shortcomings. To avoid these well-known issues, we report first use hybrid DFT to calculate intercalation properties anatase, rutile, TiO2(B). The magnitude GGA voltage underestimation is shown vary depending on polymorphs. We find that most energetically preferred while feasible Using screened exchange functional, all processes be thermodynamically favorable, with exception rutile. electronic structures intercalated materials also calculated, significant improvements, terms band gap predi...