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A joint experimental-theoretical study on trimethylphosphine adsorption on the Lewis acidic sites present in TS-1 zeolite
Yang, Gang1,2; Zhuang, Jianqin3,4,5; Ma, Ding1; Lan, Xijie1; Zhou, Lijun2; Liu, Xianchun1; Han, Xiuwen1; Bao, Xinhe1; Yang G(杨刚); Yang G(杨刚)
关键词Density Functional Catalysis Lewis Acid Mas Nmr Zeolite
刊名JOURNAL OF MOLECULAR STRUCTURE
2008-06-30
DOI10.1016/j.molstruc.2007.09.005
882期:1-3页:24-29
收录类别SCI
文章类型Article
部门归属5
项目归属502
产权排名1;1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; ACTIVE-SITES ; NMR ; TI ; OXIDATION ; DIFFRACTION ; CATALYSIS
英文摘要P-31 MAS NMR desorption experiments and density functional calculations were combined to study the interactions between TS-1 zeolite and probe molecules. Two types of Lewis acidic sites at -34.2 and -32.0 ppm in the P-31 MAS NMR spectra were identified, which correspond to the Ti(OSiO3)(4) and (OSiO3)(3)Ti(OH) species with the Ti atoms at the T12 sites. Trimethylphosphine (TMP) was chemisorbed on the Lewis acidic sites with the adsorption energies calculated to be - 6.2 and - 19.6 kJ mol(-1), respectively. On all the other T sites, TMP was physisorbed with slightly positive adsorption energies, in the range 0.82-5.92 kJ mol(-1). The two types of Lewis acidic sites are responsible for the catalytic reaction of TMP oxidation, with their catalytic activities explained by structural and Mulliken charge analyses. It was also found that further hydrolysis of Si-O-Ti links to form (SiO)(2)Ti(OH)(2) or (SiO)Ti(OH)(3) species were not observed in TS-1 zeolite. (C) 2007 Elsevier B.V. All rights reserved.
语种英语
原文出处查看原文
WOS记录号WOS:000257390400003
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被引频次:21[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/100585
专题中国科学院大连化学物理研究所
通讯作者Yang G(杨刚); Yang G(杨刚)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.NE Forestry Univ, Key Lab Forest Plant Ecol, Harbin 150040, Peoples R China
3.Northeastern Univ, Ctr Drug Discovery, Boston, MA 02115 USA
4.Northeastern Univ, Dept Pharmaceut Sci, Boston, MA 02115 USA
5.Northeastern Univ, Dept Chem & Chem Biol, Boston, MA 02115 USA
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GB/T 7714
Yang, Gang,Zhuang, Jianqin,Ma, Ding,et al. A joint experimental-theoretical study on trimethylphosphine adsorption on the Lewis acidic sites present in TS-1 zeolite[J]. JOURNAL OF MOLECULAR STRUCTURE,2008,882(1-3):24-29.
APA Yang, Gang.,Zhuang, Jianqin.,Ma, Ding.,Lan, Xijie.,Zhou, Lijun.,...&杨刚.(2008).A joint experimental-theoretical study on trimethylphosphine adsorption on the Lewis acidic sites present in TS-1 zeolite.JOURNAL OF MOLECULAR STRUCTURE,882(1-3),24-29.
MLA Yang, Gang,et al."A joint experimental-theoretical study on trimethylphosphine adsorption on the Lewis acidic sites present in TS-1 zeolite".JOURNAL OF MOLECULAR STRUCTURE 882.1-3(2008):24-29.
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