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DFT study of the acid strength of MCM-22 with double Si/Al substitutions in 12MR supercage
Zhou, DH; He, N; Wang, YQ; Yang, G; Liu, XC; Bao, XH
KeywordDft Study Mcm-22 Zeolite Nnn-sites Acidity Of Zeolites Adsorption Energy
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2005-12-09
DOI10.1016/j.theochem.2005.08.035
Volume756Issue:1-3Pages:39-46
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; ZEOLITE MCM-22 ; CATALYTIC-PROPERTIES ; EXTERNAL SURFACE ; H-MCM-22 ZEOLITE ; MAS NMR ; SITES ; FRAMEWORK ; ALUMINUM ; BEHAVIOR
AbstractDFT calculations were performed on the acidity of MCM-22 zeolite with double Si/Al substitutions at NNN site in the 12 member-ring. Two different cluster models were used to investigate the effect of different model structures on the calculated results. All calculations were carried out by using BLYP functional and DNP basis set. The properties of Si/Al substitution energy, deprotonation energy, bridging hydroxyl stretching frequency and atomic charge on proton were calculated and used to measure Bronsted acid strength. The NH3 adsorption on the acid site including adsorption energy and adsorbed configuration was found to be more rational character to investigate the intrinsic acidity of zeolite. Through our calculations it was confirmed that the acidity in NNNN-substitution is stronger than NNN-substitution. For NNN-structure, HAl4-HAl4 has a slightly higher acidity than HAl1-HAl1. For NNNN-structure, if two protons are positioned outside of two Al atoms, the acidity is the strongest; in other cases, if the second hydrogen is positioned between two Al atoms, the acidity decreases. The calculated results are strongly dependent on the selected models. However, the adsorption energy of NH3 interacting with protonic zeolites shows minor dependency on the model structures. (c) 2005 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000234161100006
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139636
Collection中国科学院大连化学物理研究所
Affiliation1.Liaoning Normal Univ, Dept Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 1160239, Peoples R China
Recommended Citation
GB/T 7714
Zhou, DH,He, N,Wang, YQ,et al. DFT study of the acid strength of MCM-22 with double Si/Al substitutions in 12MR supercage[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,756(1-3):39-46.
APA Zhou, DH,He, N,Wang, YQ,Yang, G,Liu, XC,&Bao, XH.(2005).DFT study of the acid strength of MCM-22 with double Si/Al substitutions in 12MR supercage.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,756(1-3),39-46.
MLA Zhou, DH,et al."DFT study of the acid strength of MCM-22 with double Si/Al substitutions in 12MR supercage".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 756.1-3(2005):39-46.
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