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Density functional theoretical investigations on various nanostructural zeolite surfaces
Yang, Gang; Liu, Xianchun; Han, Xiuwen; Bao, Xinhe; Bao XH(包信和); Bao XH(包信和)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2006-11-23
DOI10.1021/jp063664p
Volume110Issue:46Pages:23388-23394
Indexed BySCI
SubtypeArticle
Department5
Funding Project502
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordAB-INITIO ; ACID SITES ; WATER ; H-ZSM-5 ; ADSORPTION ; H2O ; ENERGIES ; METHANOL ; ZSM-5
AbstractThrough density functional calculations, the Bronsted acidities on various nanostructural ZSM-5 zeolite surfaces were studied as well as the hydrogen exchanging processes with adsorbed H2O monomer or dimer. The Bronsted acidities on the four nanostructural surfaces show differences, although slightly, with their strengths increasing as (100) < (210) < (410) < (001). For hydrogen exchanging processes with H2O monomer or dimer, the reaction rate increases in the order (210) < (100) < (001) < (410) or (210) < (410) < (001). No transition-state structure is present on H2O dimer/(100) surface system. The introduction of a second H2O molecule accelerates the hydrogen exchanging processes and meanwhile influences the nanostructural geometries such that they are more evident. Besides the activation barrier, the adsorption energy and reaction heat display differences from one surface to another, which results in the preference of catalytic reactions to a specific nanostructural zeolite surface, such as the hydrogen exchanging processes studied in this paper.
Language英语
URL查看原文
WOS IDWOS:000242045900066
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/98039
Collection中国科学院大连化学物理研究所
Corresponding AuthorBao XH(包信和); Bao XH(包信和)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Yang, Gang,Liu, Xianchun,Han, Xiuwen,et al. Density functional theoretical investigations on various nanostructural zeolite surfaces[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2006,110(46):23388-23394.
APA Yang, Gang,Liu, Xianchun,Han, Xiuwen,Bao, Xinhe,包信和,&包信和.(2006).Density functional theoretical investigations on various nanostructural zeolite surfaces.JOURNAL OF PHYSICAL CHEMISTRY B,110(46),23388-23394.
MLA Yang, Gang,et al."Density functional theoretical investigations on various nanostructural zeolite surfaces".JOURNAL OF PHYSICAL CHEMISTRY B 110.46(2006):23388-23394.
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