4.1 Article

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

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ENGINEERING REPORTS
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WILEY
DOI: 10.1002/eng2.12795

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catalysis; DFT; electronic structure; nitrogen doping; TiO2(B)

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N-doping is an effective technique for enhancing the utilization of TiO2 under visible light. This study explores the application of N-doping in TiO2(B), a metastable polymorph renowned for energy materials, and compares the electronic and optical properties of pure and N-doped TiO2(B) through DFT calculations.
N-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.

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