Toward a Unified Identification of Ti Location in the MFI Framework of High-Ti-Loaded TS-1: Combined EXAFS, XANES, and DFT Study
Dong JC(董俊才); Zhu HL(朱海亮); Wang Y(王研); An PF(安鹏飞); Liang YX(梁雅翔); Guo ZY(郭志英); Chen DL(陈栋梁); Doug, JC; Zhu, HL; Xiang, YJ; Wang, Y; An, PF; Gong, Y; Lang, YX; Qiu, LM; Zheng, AG; Peng, XX; Lin, M; Xu, GT; Guo, ZY; Chen, DL
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2016
卷号120期号:36页码:20114-20124
DOI10.1021/acs.jpcc.6b05087
通讯作者郭志英 ; 陈栋梁
文章类型期刊论文
英文摘要Titanium silicalite-1 (TS-1) has been shown to be a heterogeneous catalyst with remarkable efficiency and selectivity; however, the nature of the active Ti site in the MFI framework remains elusive. Here we report combined experimental and theoretical research on Ti distribution in the 12 crystallographically distinct T sites of the MFI framework in high-Ti-loaded TS-1 (2.7 wt % in TiO2). Using a multishell fit to extended X-ray absorption fine structure, we show that T4 is the most populated site, in marked contrast to the preferential substitution sites and the definitely excluded sites assumed hitherto by diffraction studies. The identification is supported by a good agreement between calculated and experimental X-ray absorption near-edge structure studies and by full periodic density functional theory (DFT) computation. In spite of having the identical most favored site, the preference order for the remaining sites predicted by DFT does not fully match the experimental results. This suggests that Ti distribution in the resulting TS-1 framework is positively correlated with the thermodynamic stability of pure material but can be affected by other factors such as interdefects. These new insights may facilitate the bottom-up design of new zeolites with tailored catalytic performance and studies on mechanisms of various oxidation reactions.
类目[WOS]Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
关键词[WOS]RAY-ABSORPTION SPECTROSCOPY ; POWDER NEUTRON-DIFFRACTION ; HYDROGEN-PEROXIDE ; SILICALITE CHARACTERIZATION ; DEFECTIVE SILICALITES ; TITANIUM SILICALITE-1 ; TITANOSILICATE TS-1 ; IR SPECTROSCOPY ; FINE-STRUCTURE ; ZEOLITE TS-1
语种英语
WOS记录号WOS:000383641700024
引用统计
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/260337
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
中国科学院高能物理研究所_多学科研究中心
作者单位中国科学院高能物理研究所
推荐引用方式
GB/T 7714
Dong JC,Zhu HL,Wang Y,et al. Toward a Unified Identification of Ti Location in the MFI Framework of High-Ti-Loaded TS-1: Combined EXAFS, XANES, and DFT Study[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(36):20114-20124.
APA 董俊才.,朱海亮.,王研.,安鹏飞.,梁雅翔.,...&Chen, DL.(2016).Toward a Unified Identification of Ti Location in the MFI Framework of High-Ti-Loaded TS-1: Combined EXAFS, XANES, and DFT Study.JOURNAL OF PHYSICAL CHEMISTRY C,120(36),20114-20124.
MLA 董俊才,et al."Toward a Unified Identification of Ti Location in the MFI Framework of High-Ti-Loaded TS-1: Combined EXAFS, XANES, and DFT Study".JOURNAL OF PHYSICAL CHEMISTRY C 120.36(2016):20114-20124.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
20160673.pdf(3208KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[董俊才]的文章
[朱海亮]的文章
[王研]的文章
百度学术
百度学术中相似的文章
[董俊才]的文章
[朱海亮]的文章
[王研]的文章
必应学术
必应学术中相似的文章
[董俊才]的文章
[朱海亮]的文章
[王研]的文章
相关权益政策
暂无数据
收藏/分享
文件名: 20160673.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。