Effects of intrinsic point defects (Tii-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO2

Abstract Despite the progress on the photocatalytic performance of TiO 2 as a typical photocatalytic material, previous research has overlooked the systematic study of the coexistence of Ti i and V o on the photocatalytic property of rutile or anatase TiO 2 with bilayers. Studies on the comparative photocatalytic property of these materials have been rarely reported. Thus, the influences of point defects (Ti i -V o ) on the photocatalytic performance of bilayer rutile or anatase TiO 2 were investigated by GGA + U calculations under density general function theory framework. Results showed that the bilayer rutile Ti 24 Ti i O 47 (1 1 0) system exhibited the highest relative stability, strong carrier activity, reduced carrier recombination, and the longest lifetime. Furthermore, the absorption spectrum is clearly red shifted. This system is beneficial for the dissociation of water to produce H 2 and O 2 . This research provides certain theoretical reference value on the design and fabrication of novel bilayer rutile TiO 2 (1 1 0) surface photocatalysts.