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题名: A joint experimental-theoretical study on trimethylphosphine adsorption on the Lewis acidic sites present in TS-1 zeolite
作者: Yang, Gang1, 2;  Zhuang, Jianqin3, 4, 5;  Ma, Ding1;  Lan, Xijie1;  Zhou, Lijun2;  Liu, Xianchun1;  Han, Xiuwen1;  Bao, Xinhe1
通讯作者: 杨刚
关键词: density functional ;  catalysis ;  Lewis acid ;  MAS NMR ;  zeolite
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2008-06-30
DOI: 10.1016/j.molstruc.2007.09.005
卷: 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
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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  ACTIVE-SITES ;  NMR ;  TI ;  OXIDATION ;  DIFFRACTION ;  CATALYSIS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000257390400003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/100585
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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