DICP OpenIR
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)
KeywordDensity Functional Catalysis Lewis Acid Mas Nmr Zeolite
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
2008-06-30
DOI10.1016/j.molstruc.2007.09.005
Volume882Issue:1-3Pages:24-29
Indexed BySCI
SubtypeArticle
Department5
Funding Project502
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; ACTIVE-SITES ; NMR ; TI ; OXIDATION ; DIFFRACTION ; CATALYSIS
AbstractP-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.
Language英语
URL查看原文
WOS IDWOS:000257390400003
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/100585
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang G(杨刚); Yang G(杨刚)
Affiliation1.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
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Yang, Gang]'s Articles
[Zhuang, Jianqin]'s Articles
[Ma, Ding]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yang, Gang]'s Articles
[Zhuang, Jianqin]'s Articles
[Ma, Ding]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yang, Gang]'s Articles
[Zhuang, Jianqin]'s Articles
[Ma, Ding]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.