{"title":"Modulation of electronic structures in N-doped TiO2(B) for hydrogen evolution: A density functional theory study","authors":"Yilei He, Yanze Wei, Zumin Wang, Xu Zhou, Ranbo Yu","doi":"10.1002/eng2.12795","DOIUrl":null,"url":null,"abstract":"<p>N-doping is an effective technique for enhancing the exploitation of TiO<sub>2</sub> under visible light, thanks to the level of doping introduced. It is also important to explore N-doping in the metastable polymorph TiO<sub>2</sub>(B), which is renowned for its applications in energy materials. In order to investigate the impact of N-doping on the optical properties of TiO<sub>2</sub>(B), a systematic comparison of the electronic structural and optical properties of pure and N-doped TiO<sub>2</sub>(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 TiO<sub>2</sub>(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 TiO<sub>2</sub>(B) decreased by 2.75 eV, providing valuable insight for the design of TiO<sub>2</sub>(B) with exceptional photo- and electro-catalytic performance.</p>","PeriodicalId":72922,"journal":{"name":"Engineering reports : open access","volume":null,"pages":null},"PeriodicalIF":1.8000,"publicationDate":"2023-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/eng2.12795","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Engineering reports : open access","FirstCategoryId":"1085","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/eng2.12795","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
引用次数: 0
Abstract
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.