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

Abstract

Abstract Despite the progress on the photocatalytic performance of TiO2 as a typical photocatalytic material, previous research has overlooked the systematic study of the coexistence of Tii and Vo on the photocatalytic property of rutile or anatase TiO2 with bilayers. Studies on the comparative photocatalytic property of these materials have been rarely reported. Thus, the influences of point defects (Tii-Vo) on the photocatalytic performance of bilayer rutile or anatase TiO2 were investigated by GGA + U calculations under density general function theory framework. Results showed that the bilayer rutile Ti24TiiO47 (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 H2 and O2. This research provides certain theoretical reference value on the design and fabrication of novel bilayer rutile TiO2(1 1 0) surface photocatalysts.