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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)
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2006-11-23
DOI10.1021/jp063664p
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
关键词[WOS]AB-INITIO ; ACID SITES ; WATER ; H-ZSM-5 ; ADSORPTION ; H2O ; ENERGIES ; METHANOL ; ZSM-5
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.
语种英语
原文出处查看原文
WOS记录号WOS:000242045900066
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/98039
专题中国科学院大连化学物理研究所
通讯作者Bao XH(包信和); Bao XH(包信和)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
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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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