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题名: Density functional theoretical investigations on various nanostructural zeolite surfaces
作者: Yang, Gang;  Liu, Xianchun;  Han, Xiuwen;  Bao, Xinhe
通讯作者: 包信和
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2006-11-23
DOI: 10.1021/jp063664p
卷: 110, 期:46, 页:23388-23394
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: Through 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.
关键词[WOS]: AB-INITIO ;  ACID SITES ;  WATER ;  H-ZSM-5 ;  ADSORPTION ;  H2O ;  ENERGIES ;  METHANOL ;  ZSM-5
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000242045900066
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/98039
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

Recommended Citation:
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.
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