Batzill Matthias, Morales Erie H, Diebold Ulrike
Department of Physics, Tulane University, New Orleans, Louisiana 70118, USA.
Phys Rev Lett. 2006 Jan 20;96(2):026103. doi: 10.1103/PhysRevLett.96.026103.
Nitrogen doping-induced changes in the electronic properties, defect formation, and surface structure of TiO2 rutile(110) and anatase(101) single crystals were investigated. No band gap narrowing is observed, but N doping induces localized N 2p states within the band gap just above the valence band. N is present in a N(III) valence state, which facilitates the formation of oxygen vacancies and Ti 3d band gap states at elevated temperatures. The increased O vacancy formation triggers the 1 x 2 reconstruction of the rutile (110) surface. This thermal instability may degrade the catalyst during applications.
研究了氮掺杂对TiO₂金红石(110)和锐钛矿(101)单晶电子性质、缺陷形成及表面结构的影响。未观察到带隙变窄，但氮掺杂在价带上方的带隙内诱导出局域化的N 2p态。N以N(III)价态存在，这有利于在高温下形成氧空位和Ti 3d带隙态。氧空位形成的增加引发了金红石(110)表面的1×2重构。这种热不稳定性可能在应用过程中使催化剂降解。
