Boron Environments in B-Doped and (B, N)-Codoped TiO2 Photocatalysts: A Combined Solid-State NMR and Theoretical Calculation Study
Boron Environments in B-Doped and (B, N)-Codoped TiO2 Photocatalysts: A Combined Solid-State NMR and Theoretical Calculation Study
复制标题
B 掺杂和 (B, N) 共掺杂 TiO2 光催化剂中的硼环境：固态 NMR 和理论计算相结合的研究
DOI：
10.1021/jp108008a
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发表时间：
2011-02-17
影响因子：
3.7
通讯作者：
Deng, Feng
中科院分区：
文献类型：
--
作者：
Feng, Ningdong;Zheng, Anmin;Deng, Feng
采用固体11 B NMR谱结合密度泛函理论（DFT）计算研究了B掺杂和（B，N）共掺杂TiO 2光催化剂中硼物种的结构和局域环境.多达7个不同的硼位点被确定在B掺杂的TiO 2，这可以被分为三类，包括间隙，体BO 3/2聚合物，和表面硼物种，并已得到支持的结果从FT-IR和XPS光谱以及从DFT计算。两种类型的间隙硼，即三配位（T*）和赝四面体配位（Q*）的硼，观察到除了两种类型的散装BO 3/2聚合物和三种类型的表面B，在良好的协议与实验数据。进一步的态密度分析表明，与未掺杂的TiO 2相比，硼掺杂的TiO 2中的T* 物种是唯一负责所观察到的能带隙的增加，而Q* 物种的存在往往会导致带隙的减小。
The structures and local environments of boron species in B-doped and (B, N)-codoped TiO2 photocatalysts have been investigated by solid-state 11B NMR spectroscopy in conjunction with density functional theory (DFT) calculations. Up to seven different boron sites were identified in the B-doped anatase TiO2, which may be classified into three categories, including interstitial, bulk BO3/2 polymer, and surface boron species, and has been supported by results obtained from FT-IR and XPS spectroscopy as well as from DFT calculations. Two types of interstitial borons, namely the tricoordinated (T*)- and pseudotetrahedral-coordinated (Q*) borons, were observed in addition to the two types of bulk BO3/2 polymer and three types of surface B, in good agreement with experimental data. Further density of state analyses revealed that, compared to undoped TiO2, the T* species in boron-doped TiO2 are solely responsible for the observed increase in energy band gap, whereas the presence of Q* species tend to lead to a de...