Extra-framework aluminium species in hydrated faujasite zeolite as investigated by two-dimensional solid-state NMR spectroscopy and theoretical calculations

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 2011年以前论文发表（包括2011年）

	Extra-framework aluminium species in hydrated faujasite zeolite as investigated by two-dimensional solid-state NMR spectroscopy and theoretical calculations
	Li, Shenhui; Zheng, Anmin; Su, Yongchao; Fang, Hanjun; Shen, Wanling; Yu, Zhiwu; Chen, Lei; Deng, Feng
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2010
卷号	12 期号:15 页码:3895-3903
产权排序	第一
英文摘要	Extra-framework aluminium (EFAL) species in hydrated dealuminated HY zeolite were thoroughly investigated by various two-dimensional solid-state NMR techniques as well as density functional theoretical calculations. (27)Al MQ MAS NMR experiments demonstrated that five-coordinated and four-coordinated extra-framework aluminium subsequently disappeared with the increase of water loading, and the quadrupole interaction of each aluminium species decreased gradually during the hydration process. (1)H double quantum MAS NMR revealed that the EFAL species in the hydrated zeolite consisted of three components: a hydroxyl AlOH group, and two types of water molecule (rigid and mobile water). (1)H-(27)Al LG-CP HETCOR experiments indicated that both the extra-framework and the framework Al atoms were in close proximity to the rigid water in the fully rehydrated zeolite. The experimental results were further confirmed by DFT theoretical calculations. Moreover, theoretical calculation results further demonstrated that the EFAL species in the hydrated zeolite consisted of the three components and the calculated (1)H NMR chemical shift for each component agreed well with our NMR observations. It is the rigid water that connects the extra-framework aluminium with the four-coordinated framework aluminium through strong hydrogen bonds.
学科主题	波谱分析
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	NUCLEAR-MAGNETIC-RESONANCE ; CATALYTICALLY ACTIVE-SITES ; DENSITY-FUNCTIONAL THEORY ; ANGLE-SPINNING NMR ; ACID SITES ; MAS NMR ; QUADRUPOLAR NUCLEI ; NONFRAMEWORK ALUMINUM ; TRAPDOR NMR ; Y-ZEOLITE
收录类别	SCI
语种	英语
WOS记录号	WOS:000276190900029
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1983]
专题	武汉物理与数学研究所_2011年以前论文发表（包括2011年）
作者单位	Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Li, Shenhui,Zheng, Anmin,Su, Yongchao,et al. Extra-framework aluminium species in hydrated faujasite zeolite as investigated by two-dimensional solid-state NMR spectroscopy and theoretical calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2010,12(15):3895-3903.
APA	Li, Shenhui.,Zheng, Anmin.,Su, Yongchao.,Fang, Hanjun.,Shen, Wanling.,...&Deng, Feng.(2010).Extra-framework aluminium species in hydrated faujasite zeolite as investigated by two-dimensional solid-state NMR spectroscopy and theoretical calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,12(15),3895-3903.
MLA	Li, Shenhui,et al."Extra-framework aluminium species in hydrated faujasite zeolite as investigated by two-dimensional solid-state NMR spectroscopy and theoretical calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12.15(2010):3895-3903.