利用DFT＋U方法研究了氟离子掺杂对锐钛矿型TiO2(001)面对O2分析吸附的影响.共研究了由F离子分别取代表面上的2配位或3配位O 离子,或表面上5配位Ti离子下的3配位O 离子所形成的3种F离子杂质(分别记为FⅠ、FⅡ和FⅢ)的影响.F掺杂的表面与分子的作用结果表明,FⅠ杂质能够提高表面的稳定性,而FⅢ能提高表面的活性；由掺入FⅡ离子的表面与未掺杂的表面的活性相当.结果表明,3种形式 F 离子掺杂能显著提高的TiO2表面对 O2分子的吸附能力.电子结构分析显示,F掺杂所形成的 Ti3＋在增强表面对分子的吸附能力中起着重要的作用.
Using the DFT+U method,we investigated the influence of F-dopants on the activities of TiO2 ana-tase (001)surface.Three kinds of F-dopants including FⅠ,FⅡ and FⅢ,which are the F-dopants substituting a surface O2C atom,or a surface O3C atom,or an O3C atom below a surface Ti5C atom,were considered.The re-sults of interaction between F-doped surfaces and molecules show that FⅠ dopant raises the stability of surface, while FⅢ dopant raises the activity of surface.The surface doped with FⅡ has an activity similar to the pristine one.The results show that the adsorption of O2 molecule can be strengthened significantly by the three kinds of F-dopants.The electronic structure analysis shows that Ti3+ induced by F-dopants plays an important role in en-hancing interaction between gas molecules and TiO2 surfaces.
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