Modulation of electronic structures in N‐doped TiO2(B) for hydrogen evolution: A density functional theory study

Abstract

AbstractN‐doping is an effective technique for enhancing the exploitation of TiO2 under visible light, thanks to the level of doping introduced. It is also important to explore N‐doping in the metastable polymorph TiO2(B), which is renowned for its applications in energy materials. In order to investigate the impact of N‐doping on the optical properties of TiO2(B), a systematic comparison of the electronic structural and optical properties of pure and N‐doped TiO2(B) was conducted using density function theory (DFT) calculations. The results indicate that N‐doping is more thermodynamically favorable at the O site with four coordinated atoms. Upon N‐doping, impurity states emerged within the bandgap of TiO2(B), leading to a significant reduction in the energy gap. Consequently, N‐doping primarily enhances the absorbance of visible light, which is crucial for photocatalysis. Furthermore, the adsorption energy of H at the (0 0 1) surface of N‐doped TiO2(B) decreased by 2.75 eV, providing valuable insight for the design of TiO2(B) with exceptional photo‐ and electro‐catalytic performance.