Effects of vanadium substitution on the structure and photocatalytic behavior of ETS-10
Effects of vanadium substitution on the structure and photocatalytic behavior of ETS-10
复制标题
DOI：
10.1021/jp0662247
复制
发表时间：
2007-01
影响因子：
3.7
通讯作者：
A. Shough;D. Doren;M. Nash;R. Lobo
中科院分区：
文献类型：
--
作者：
A. Shough;D. Doren;M. Nash;R. Lobo
结合实验和计算的方法已被用来研究ETS-10中的钒掺杂的影响。近边X射线吸收精细结构（NEXAFS）光谱显示八面体协调的VIV和VV物种内V掺杂的ETS-10材料，确认仅为TiIV网站的替代。计算模型，使用混合密度泛函理论/分子力学（DFT/MM）方法，已经开发出包含不同浓度的VIV和VV的O-M-O（M = Ti，V）链。几何优化表明，VV替代导致更大的变化，在局部链的几何比VIV替代。已经计算了VIV和VV在不同位点的取代能，以确定这两种物质的优选位置，这表明VV的长链是不稳定的，并证明了V-取代材料内VV和VIV的需要。波函数的系统与电子添加或删除被用来确定电子和空穴捕获的网站…
A combination of experimental and computational methods has been used to investigate the effects of vanadium doping in ETS-10. Near edge X-ray absorption fine structure (NEXAFS) spectra reveal octahedrally coordinated VIV and VV species within V-doped ETS-10 materials, confirming substitution for TiIV sites only. Computational models, using hybrid density functional theory/molecular mechanics (DFT/MM) methods, have been developed that contain varying concentrations of VIV and VV within the O−M−O (M = Ti, V) chain. Geometry optimizations indicate that VV substitution leads to larger changes in the local chain geometry than VIV substitution. Substitution energetics for VIV and VV in different sites have been calculated to determine preferred locations of the two species, suggesting that long chains of VV are not stable and demonstrating the need for both VV and VIV within V-substituted materials. Wavefunctions for systems with an electron added or removed are used to identify electron and hole trapping site...