Theoretical study of Li intercalation in TiO2(B) surfaces

Electronic structures of hydroxylated low index surfaces of rutile and anatase-type titanium dioxide

“…The hydroxyl group of R-101-OH2 thus tends to switch R-101 to n-type semiconductors. 19,[49][50][51][52] Nevertheless, the band gaps of both R-101-OH1 and R-101-OH2 change little in comparison with that of R-101, indicating that both types of surface hydroxyl groups have little effect on the band gap of R-101 (Table S5, ESI †).…”

Recent advances in hierarchical anode designs of TiO 2 ‐B nanostructures for lithium‐ion batteries

“…[60][61][62][63][64] Unlike other polymorphs, TiO 2 -B is a unique anode material whose bulk and nanostructural forms can lithiate/delithiate through surface charge-transfer process (pseudocapacitive charging mechanism) and also Faradaic diffusion-controlled insertion processes. Thus, it has both capacitor-like rate performance and battery-like high capacity 38,65 (Figure 1). This offers the highest theoretical capacity and rate capability, as well as a higher capacitance of approximately about 10 to 100 times compared to that of the traditional carbon-based double-layer capacitors.…”

Bronze titanium dioxide nanowires with N‐rich pseudocapacitive surfaces toward improved lithium kinetics and charge storage

“…9,10 A recent theoretical study on Li insertion in TiO 2 (B) revealed that more stable sites for Li ions exist on the surface than in the bulk. 11 In this regard, reducing the charge transfer resistance of surface pseudocapacitive reactions is more efficient for improving the electrochemical performance of TiO 2 (B) than promoting the typical redox reactions in the bulk. This also suggests that nanostructured TiO 2 (B) with a highly ionic/electronic conductive surface is optimal.…”

“…This outcome is likely attributed to the improved pseudocapacitive properties of the N-rich conductive surfaces of the modified TiO 2 (B) nanowires. In particular, because TiO 2 (B) nanowires prepared through a hydrothermal process grew along the [010] direction, 9,11,30,34,36 we speculated that the N ions provided through a mild thermal nitridation were preferentially located at O sites on the (001) and (100) surfaces. In fact, SN-TiO 2 (B) nanowires also grew along the [010] direction, as shown in Figure 4D.…”

“…These Nrich, functional surfaces have higher electronic conductivities and more stable sites for Li storage compared to the (010) plane in the bulk. 11 Consequently, enhancing the surface pseudocapacitive characteristics through surface nitridation can effectively improve the electrochemical performance of the TiO 2 (B) nanowires.…”