{"title":"掺杂 N 的 TiO2(B)中电子结构的调制用于氢气进化:密度泛函理论研究","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":"{\"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}","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
摘要
由于掺杂水平的不同,掺杂 N 是提高二氧化钛在可见光下利用率的有效技术。同样重要的是,要探索掺杂 N 的可变型多晶体 TiO2(B),因为它在能源材料领域的应用是众所周知的。为了研究掺杂 N 对 TiO2(B) 光学特性的影响,我们利用密度函数理论 (DFT) 计算对纯 TiO2(B) 和掺杂 N 的 TiO2(B) 的电子结构和光学特性进行了系统比较。结果表明,在具有四个配位原子的 O 位点,N 掺杂在热力学上更有利。掺入 N 后,TiO2(B) 带隙内出现杂质态,导致能隙显著减小。因此,N掺杂主要提高了对可见光的吸收率,这对光催化至关重要。此外,H 在 N 掺杂 TiO2(B) (0 0 1) 表面的吸附能降低了 2.75 eV,这为设计具有优异光催化和电催化性能的 TiO2(B) 提供了宝贵的启示。
Modulation of electronic structures in N-doped TiO2(B) for hydrogen evolution: A density functional theory study
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.